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EPAWTFT.bib
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%% This BibTeX bibliography file was created using BibDesk.
%% http://bibdesk.sourceforge.net/
%% Created for Pierre-Francois Loos at 2021-01-29 20:57:57 +0100
%% Saved with string encoding Unicode (UTF-8)
@article{Surjan_1998,
author = {Surj{\'a}n, P{\'e}ter R. and K{\'a}llay, Mih{\'a}ly and Szabados, {\'A}gnes},
date-added = {2020-12-14 09:49:56 +0100},
date-modified = {2020-12-14 09:50:03 +0100},
doi = {https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5<571::AID-QUA3>3.0.CO;2-S},
journal = {Int. J. Quantum Chem.},
number = {4‐5},
pages = {571-581},
title = {Nonconventional partitioning of the many-body Hamiltonian for studying correlation effects},
volume = {70},
year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5%3C571::AID-QUA3%3E3.0.CO;2-S}}
@article{Surjan_2002,
abstract = {Abstract With the aid of L{\"o}wdin's partitioning theory, an infinite series for the eigenvalue of the Schr{\"o}dinger equation is derived which does not contain energy differences in denominators. The resulting formulae are compared to those of constant denominator methods, such as perturbation theory within the Uns{\o}ld approximation and the connected moment expansion (CMX). The Uns{\o}ld formulae are easily obtained from partitioning theory by a suitable choice of the zero order Hamiltonian. Optimizing the value of the energy denominator using the first order wave function in a size-consistent way, the third order Uns{\o}ld correction vanishes, and the corresponding energy correction formula of the CMX is recovered at the second order. {\copyright} 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002},
author = {Surj{\'a}n, P{\'e}ter R. and Szabados, {\'A}gnes},
date-added = {2020-12-14 09:48:02 +0100},
date-modified = {2020-12-14 09:48:14 +0100},
doi = {https://doi.org/10.1002/qua.935},
journal = {Int. J. Quantum Chem.},
number = {1},
pages = {20-26},
title = {Constant denominator perturbative schemes and the partitioning technique},
volume = {90},
year = {2002},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.935},
Bdsk-Url-2 = {https://doi.org/10.1002/qua.935}}
@article{Szabados_2003,
abstract = {Abstract In computing ionization potentials via perturbative solution of the equation of motion for the ionization operator, we apply the technique of ``partitioning optimization'' elaborated recently for the calculation of correlation energy. Sample calculations indicate that second-order results may improve if the partitioning is optimized. {\copyright} 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003},
author = {Szabados, {\'A}gnes and Surj{\'a}n, P{\'e}ter R.},
date-added = {2020-12-14 09:47:13 +0100},
date-modified = {2020-12-14 09:47:27 +0100},
doi = {https://doi.org/10.1002/qua.10502},
journal = {Int. J. Quantum Chem.},
number = {2},
pages = {160-167},
title = {Optimized partitioning in PT: Application for the equation of motion describing ionization processes},
volume = {92},
year = {2003},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.10502},
Bdsk-Url-2 = {https://doi.org/10.1002/qua.10502}}
@article{Szabados_1999,
abstract = {Finite-order perturbation corrections are ambiguous since they depend on the partitioning of the Hamiltonian to a zero-order part and perturbation, and any chosen partitioning can be freely modified, e.g. by level shift projectors. To optimize low-order corrections, an approximate variational procedure is proposed to determine level shift parameters from the first-order Ansatz for the wavefunction. The resulting new partitioning scheme provides significantly better second-order results than those obtained by standard partitions like Epstein--Nesbet or M{\o}ller--Plesset. We treat the anharmonic oscillator and the atomic electron correlation energy in He, Be and Ne as numerical test cases.},
author = {A. Szabados and P.R Surjan},
date-added = {2020-12-14 09:46:14 +0100},
date-modified = {2020-12-14 09:46:34 +0100},
doi = {https://doi.org/10.1016/S0009-2614(99)00647-8},
journal = {Chem. Phys. Lett.},
number = {3},
pages = {303 - 309},
title = {Optimized partitioning in Rayleigh--Schr{\"o}dinger perturbation theory},
volume = {308},
year = {1999},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261499006478},
Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(99)00647-8}}
@article{Malrieu_2003,
author = {Jean-Paul Malrieu and Celestino Angeli},
date-added = {2020-12-14 09:43:50 +0100},
date-modified = {2020-12-14 09:44:08 +0100},
doi = {10.1080/00268976.2013.788745},
journal = {Mol. Phys.},
number = {9-11},
pages = {1092-1099},
title = {The M{\o}ller--Plesset perturbation revisited: origin of high-order divergences},
volume = {111},
year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.788745}}
@article{Adams_1990,
abstract = {Abstract We review the nature of the problem in the framework of Rayleigh--Schr{\"o}dinger perturbation theory (the polarization approximation) considering explicitly two examples: the interaction of two hydrogen atoms and the interaction of Li with H. We show, in agreement with the work of Claverie and of Morgan and Simon, that the LiH problem is dramatically different from the H2 problem. In particular, the physical states of LiH are higher in energy than an infinite number of discrete, unphysical states and they are buried in a continuum of unbound, unphysical states, which starts well below the lowest physical state. Claverie has shown that the perturbation expansion, under these circumstances, is likely to converge to an unphysical state of lower energy than the physical ground state, if it converges at all. We review, also, the application of two classes of exchange perturbation theory to LiH and larger systems. We show that the spectra of three Eisenschitz--London (EL) class, exchange perturbation theories have no continuum of unphysical states overlaying the physical states and no discrete, unphysical states below the lowest physical state. In contrast, the spectra of two Hirschfelder--Silbey class theories differ hardly at all from that found with the polarization approximation. Not one of the EL class of perturbation theories, however, eliminates all of the discrete unphysical states. The best one establishes a one-to-one correspondence between the lowest energy states of the unperturbed and perturbed Hamiltonians, and a one-to-two correspondence for the higher states. We suggest that the EL class perturbation theories would be good starting points for the development of more effective perturbation theories for intermolecular interactions.},
author = {Adams, William H.},
date-added = {2020-12-14 09:42:36 +0100},
date-modified = {2020-12-14 09:42:48 +0100},
doi = {https://doi.org/10.1002/qua.560382452},
journal = {International Journal of Quantum Chemistry},
number = {S24},
pages = {531-547},
title = {Perturbation theory of intermolecular interactions: What is the problem, are there solutions?},
volume = {38},
year = {1990},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560382452},
Bdsk-Url-2 = {https://doi.org/10.1002/qua.560382452}}
@book{KatoBook,
address = {Berlin},
author = {T. Kato},
date-added = {2020-12-14 09:41:48 +0100},
date-modified = {2020-12-14 09:41:53 +0100},
publisher = {Springer},
title = {Perturbation Theory for Linear Operators},
year = 1966}
@inbook{Surjan_2004,
address = {Dordrecht},
author = {Surj{\'a}n, P{\'e}ter R. and Szabados, {\'A}gnes},
booktitle = {Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov L{\"o}wdin Volume III},
date-added = {2020-12-14 09:38:04 +0100},
date-modified = {2020-12-14 09:38:08 +0100},
doi = {10.1007/978-94-017-0448-9_8},
editor = {Br{\"a}ndas, Erkki J. and Kryachko, Eugene S.},
pages = {129--185},
publisher = {Springer Netherlands},
title = {Appendix to ``Studies in Perturbation Theory'': The Problem of Partitioning},
year = {2004},
Bdsk-Url-1 = {https://doi.org/10.1007/978-94-017-0448-9_8}}
@article{Daas_2020,
author = {Daas,Timothy J. and Grossi,Juri and Vuckovic,Stefan and Musslimani,Ziad H. and Kooi,Derk P. and Seidl,Michael and Giesbertz,Klaas J. H. and Gori-Giorgi,Paola},
date-added = {2020-12-05 21:58:26 +0100},
date-modified = {2020-12-05 22:01:16 +0100},
doi = {10.1063/5.0029084},
journal = {J. Chem. Phys.},
number = {21},
pages = {214112},
title = {Large coupling-strength expansion of the M{\o}ller--Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms},
volume = {153},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1063/5.0029084}}
@article{Barca_2014,
author = {G. M. J. Barca and A. T. B. Gilbert and P. M. W. Gill},
date-added = {2020-12-05 15:45:52 +0100},
date-modified = {2020-12-05 15:45:52 +0100},
doi = {10.1063/1.4896182},
journal = {J. Chem. Phys.},
pages = {111104},
title = {{Hartree--Fock} description of excited states of {H2}},
volume = {141},
year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4896182}}
@article{Barca_2018a,
author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
date-added = {2020-12-05 15:43:57 +0100},
date-modified = {2020-12-05 15:44:07 +0100},
doi = {10.1021/acs.jctc.7b00994},
journal = {J. Chem. Theory. Comput.},
pages = {1501-1509},
title = {Simple {{Models}} for {{Difficult Electronic Excitations}}},
volume = {14},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00994}}
@article{Barca_2018b,
author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
date-added = {2020-12-05 15:43:57 +0100},
date-modified = {2020-12-05 15:44:19 +0100},
doi = {10.1021/acs.jctc.7b00963},
journal = {J. Chem. Theory. Comput.},
pages = {9-13},
title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}},
volume = {14},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}
@article{Hirata_2017,
author = {Hirata, So and Doran, Alexander E. and Knowles, Peter J. and Ortiz, J. V.},
date-added = {2020-12-04 17:07:30 +0100},
date-modified = {2020-12-04 17:07:40 +0100},
doi = {10.1063/1.4994837},
journal = {J. Chem. Phys.},
pages = {044108},
title = {One-Particle Many-Body {{Green}}'s Function Theory: {{Algebraic}} Recursive Definitions, Linked-Diagram Theorem, Irreducible-Diagram Theorem, and General-Order Algorithms},
volume = {147},
year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4994837}}
@article{Hirata_2015,
author = {Hirata, So and Hermes, Matthew R. and Simons, Jack and Ortiz, J. V.},
date-added = {2020-12-04 17:07:12 +0100},
date-modified = {2020-12-04 17:07:20 +0100},
doi = {10.1021/acs.jctc.5b00005},
journal = {J. Chem. Theory Comput.},
language = {en},
pages = {1595--1606},
title = {General-{{Order Many}}-{{Body Green}}'s {{Function Method}}},
volume = {11},
year = {2015},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/acs.jctc.5b00005}}
@article{Rauhut_1998,
author = {G. Rauhut, P. Pulay and Hans-Joachim Werner},
doi = {10.1002/(SICI)1096-987X(199808)19:11<1241::AID-JCC4>3.0.CO;2-K},
journal = {J. Comput. Chem.},
pages = {1241},
title = {Integral transformation with low‐order scaling for large local second‐order {M\oller--Plesset} calculations},
volume = {19},
year = {1998},
Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1096-987X(199808)19:11%3C1241::AID-JCC4%3E3.0.CO;2-K}}
@article{Schutz_1999,
author = {M. Sch{\"u}tz and G. Hetzer and Hans-Joachim Werner},
doi = {10.1063/1.479957},
journal = {J. Chem. Phys.},
pages = {5691},
title = {Low-order scaling local electron correlation methods. I. Linear scaling local MP2},
volume = {111},
year = {1999},
Bdsk-Url-1 = {https://doi.org/10.1063/1.479957}}
@article{Takeshita_2017,
author = {T. Y. Takeshita and W. A. {de Jong} and D. Neuhauser and R. Baer and E. Rabani},
doi = {10.1021/acs.jctc.7b00343},
journal = {J. Chem. Theory Comput.},
pages = {4605},
title = {Stochastic Formulation of the Resolution of Identity: Application to Second Order {M\oller--Plesset} Perturbation Theory},
volume = {13},
year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00343}}
@article{Li_2019,
author = {Zhendong Li},
doi = {10.1063/1.5128719},
journal = {J. Chem. Phys.},
pages = {244114},
title = {Stochastic many-body perturbation theory for electron correlation energies},
volume = {151},
year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5128719}}
@article{Thom_2007,
author = {A. J. W. Thom and A. Alavi},
doi = {10.1103/PhysRevLett.99.143001},
journal = {Phys. Rev. Lett.},
pages = {143001},
title = {Stochastic Perturbation Theory: A Low-Scaling Approach to Correlated Electronic Energies},
volume = {99},
year = {2007},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.99.143001}}
@article{Willow_2012,
author = {S. Y. Willow and K. S. Kim and S. Hirata},
doi = {10.1063/1.4768697},
journal = {J. Chem. Phys.},
pages = {204122},
title = {Stochastic evaluation of second-order many-body perturbation energies},
volume = {137},
year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4768697}}
@article{Neuhauser_2012,
author = {D. Neuhauser and E. Rabani and R. Baer},
doi = {10.1021/ct.300946j},
journal = {J. Chem. Theory Comput.},
pages = {24},
title = {Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems},
volume = {9},
year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1021/ct.300946j}}
@article{Lee_2018,
author = {J. Lee and M. Head-Gordon},
doi = {10.1021/acs.jctc.8b00731},
journal = {J. Chem. Theory Comput.},
pages = {5203},
title = {Regularized Orbital-Optimized Second-Order M{\o}ller--Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00731}}
@article{Bertels_2019,
author = {L. W. Bertels and J. Lee and M. Head-Gordon},
doi = {10.1021/acs.jpclett.9b01641},
journal = {J. Phys. Chem. Lett.},
pages = {4170},
title = {Third-Order {M\oller--Plesset} Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions},
volume = {10},
year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.9b01641}}
@article{CarterFenk_2020,
author = {K. Carter-Fenk and J. M. Herbert},
doi = {10.1021/acs.jctc.0c00502},
journal = {J. Chem. Theory Comput.},
pages = {5067},
title = {State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions},
volume = {16},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00502}}
@article{Rettig_2020,
author = {A. Rettig and D. Hait and L. W. Bertels and M. Head-Gordon},
doi = {10.1021/acs.jctc.0c00986},
journal = {J. Chem. Theory Comput.},
title = {Third-Order {M\oller--Plesset} Theory Made More Useful? The Role of Density Functional Theory Orbitals},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00986}}
@article{Neese_2009,
author = {F. Neese and T. Schwabe and S. Kossmann and B. Schirmer and S. Grimme},
date-modified = {2020-12-05 22:03:54 +0100},
doi = {10.1021/ct9003299},
journal = {J. Chem. Theory Comput.},
pages = {3060},
title = {Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics},
volume = {5},
year = {2009},
Bdsk-Url-1 = {https://doi.org/10.1021/ct9003299}}
@article{Bozkaya_2011,
author = {U. Bozkaya},
doi = {10.1063/1.3665134},
journal = {J. Chem. Phys.},
pages = {224103},
title = {Orbital-optimized third-order {M\oller--Plesset} perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems},
volume = {135},
year = {2011},
Bdsk-Url-1 = {https://doi.org/10.1063/1.3665134}}
@article{Lee_2019,
author = {Joonho Lee and David W. Small and Martin Head-Gordon},
doi = {10.1063/1.5128795},
journal = {J. Chem. Phys.},
pages = {214103},
title = {Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states},
volume = {151},
year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5128795}}
@article{Shepherd_2016,
author = {Shepherd,James J. and Henderson,Thomas M. and Scuseria,Gustavo E.},
date-added = {2020-12-04 09:50:38 +0100},
date-modified = {2020-12-04 09:50:55 +0100},
doi = {10.1063/1.4942770},
journal = {J. Chem. Phys.},
pages = {094112},
title = {Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction},
volume = {144},
year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4942770}}
@article{Henderson_2015,
author = {Henderson,Thomas M. and Bulik,Ireneusz W. and Scuseria,Gustavo E.},
date-added = {2020-12-04 09:47:58 +0100},
date-modified = {2020-12-04 09:48:17 +0100},
doi = {10.1063/1.4921986},
journal = {J. Chem. Phys.},
pages = {214116},
title = {Pair extended coupled cluster doubles},
volume = {142},
year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4921986}}
@article{Olevano_2019,
author = {Olevano,Valerio and Toulouse,Julien and Schuck,Peter},
date-added = {2020-12-04 09:46:46 +0100},
date-modified = {2020-12-04 09:46:46 +0100},
doi = {10.1063/1.5080330},
journal = {J. Chem. Phys.},
number = {8},
pages = {084112},
title = {A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA},
volume = {150},
year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5080330}}
@article{Stein_2014,
author = {Stein,Tamar and Henderson,Thomas M. and Scuseria,Gustavo E.},
date-added = {2020-12-04 09:43:40 +0100},
date-modified = {2020-12-04 09:43:58 +0100},
doi = {10.1063/1.4880819},
journal = {J. Chem. Phys.},
pages = {214113},
title = {Seniority zero pair coupled cluster doubles theory},
volume = {140},
year = {2014},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4880819}}
@article{Cohen_2016,
author = {Cohen, Aron J. and Mori-S\'anchez, Paula},
date-added = {2020-12-04 09:41:48 +0100},
date-modified = {2020-12-04 09:42:00 +0100},
doi = {10.1103/PhysRevA.93.042511},
journal = {Phys. Rev. A},
pages = {042511},
title = {Landscape of an exact energy functional},
volume = {93},
year = {2016},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.93.042511},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevA.93.042511}}
@inbook{Lowdin_1958,
abstract = {Summary This chapter contains sections titled: Introduction Formulation of the Correlation Problem Methods for Treating Electronic Correlation Recent Developments; Concluding Remarks},
author = {L\"owdin, Per-Olov},
booktitle = {Adv. Chem. Phys.},
date-added = {2020-12-04 09:13:16 +0100},
date-modified = {2020-12-04 09:16:18 +0100},
doi = {https://doi.org/10.1002/9780470143483.ch7},
pages = {207-322},
publisher = {John Wiley \& Sons, Ltd},
title = {Correlation Problem in Many-Electron Quantum Mechanics I. Review of Different Approaches and Discussion of Some Current Ideas},
year = {1958},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/9780470143483.ch7},
Bdsk-Url-2 = {https://doi.org/10.1002/9780470143483.ch7}}
@article{Schrodinger_1926,
author = {Schr{\"o}dinger, E.},
date-added = {2020-12-03 21:17:40 +0100},
date-modified = {2020-12-03 21:54:24 +0100},
doi = {https://doi.org/10.1002/andp.19263840404},
journal = {Ann. Phys.},
number = {4},
pages = {361-376},
title = {Quantisierung als Eigenwertproblem},
volume = {384},
year = {1926},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/andp.19263840404},
Bdsk-Url-2 = {https://doi.org/10.1002/andp.19263840404}}
@inbook{RayleighBook,
author = {J. W. S. Rayleigh},
date-added = {2020-12-03 21:14:57 +0100},
date-modified = {2020-12-03 21:55:18 +0100},
pages = {115--118},
publisher = {London: Macmillan},
title = {Theory of Sound},
volume = {1},
year = {1894}}
@article{Dirac_1929,
abstract = { The general theory of quantum mechanics is now almost complete, the imperfections that still remain being in connection with the exact fitting in of the theory with relativity ideas. These give rise to difficulties only when high-speed particles are involved, and are therefore of no importance in the consideration of atomic and molecular structure and ordinary chemical reactions, in which it is, indeed, usually sufficiently accurate if one neglects relativity variation of mass with velocity and assumes only Coulomb forces between the various electrons and atomic nuclei. The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It there fore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to an explanation of the main features of complex atomic systems without too much computation. Already before the arrival of quantum mechanics there existed a theory of atomic structure, based on Bohr's ideas of quantised orbits, which was fairly successful in a wide field. To get agreement with experiment it was found necessary to introduce the spin of the electron, giving a doubling in the number of orbits of an electron in an atom. With the help of this spin and Pauli's exclusion principle, a satisfactory theory of multiplet terms was obtained when one made the additional assumption that the electrons in an atom all set themselves with their spins parallel or antiparallel. If s denoted the magnitude of the resultant spin angular momentum, this s was combined vectorially with the resultant orbital angular momentum l to give a multiplet of multiplicity 2s + 1. The fact that one had to make this additional assumption was, however, a serious disadvantage, as no theoretical reasons to support it could be given. It seemed to show that there were large forces coupling the spin vectors of the electrons in an atom, much larger forces than could be accounted for as due to the interaction of the magnetic moments of the electrons. The position was thus that there was empirical evidence in favour of these large forces, but that their theoretical nature was quite unknown. },
author = {Dirac, Paul Adrien Maurice and Fowler, Ralph Howard},
date-added = {2020-12-03 20:45:34 +0100},
date-modified = {2020-12-03 20:48:01 +0100},
doi = {10.1098/rspa.1929.0094},
journal = {Proc. R. Soc. Lond. A},
number = {792},
pages = {714-733},
title = {Quantum mechanics of many-electron systems},
volume = {123},
year = {1929},
Bdsk-Url-1 = {https://royalsocietypublishing.org/doi/abs/10.1098/rspa.1929.0094},
Bdsk-Url-2 = {https://doi.org/10.1098/rspa.1929.0094}}
@incollection{Smith_2018,
author = {J.C. Smith and F. Sagredo and K. Burke},
booktitle = {Frontiers of Quantum Chemistry},
date-added = {2020-12-02 21:52:16 +0100},
date-modified = {2020-12-02 21:56:11 +0100},
doi = {10.1007/978-981-10-5651-2_11},
editor = {M. W{\'o}jcik and H. Nakatsuji and B. Kirtman and Y. Ozaki},
publisher = {Springer, Singapore},
title = {Warming Up Density Functional Theory},
Bdsk-Url-1 = {https://doi.org/10.1007/978-981-10-5651-2_11}}
@article{Smith_2016,
author = {Smith, J. C. and {Pribram-Jones}, A. and Burke, K.},
date-added = {2020-12-02 21:49:33 +0100},
date-modified = {2020-12-02 21:49:42 +0100},
doi = {10.1103/PhysRevB.93.245131},
journal = {Phys. Rev. B},
pages = {245131},
title = {Exact Thermal Density Functional Theory for a Model System: {{Correlation}} Components and Accuracy of the Zero-Temperature Exchange-Correlation Approximation},
volume = {93},
year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.93.245131}}
@article{Shanks_1955,
abstract = {This paper discusses a family of non-linear sequence-to-sequence transformations designated as ek, ekm, {\~e}k, and ed. A brief history of the transforms is related and a simple motivation for the transforms is given. Examples are given of the application of these transformations to divergent and slowly convergent sequences. In particular the examples include numerical series, the power series of rational and meromorphic functions, and a wide variety of sequences drawn from continued fractions, integral equations, geometry, fluid mechanics, and number theory. Theorems are proven which show the effectiveness of the transformations both in accelerating the convergence of (some) slowly convergent sequences and in inducing convergence in (some) divergent sequences. The essential unity of these two motives is stressed. Theorems are proven which show that these transforms often duplicate the results of well-known, but specialized techniques. These special algorithms include Newton's iterative process, Gauss's numerical integration, an identity of Euler, the Pad{\'e} Table, and Thiele's reciprocal differences. Difficulties which sometimes arise in the use of these transforms such as irregularity, non-uniform convergence to the wrong answer, and the ambiguity of multivalued functions are investigated. The concepts of antilimit and of the spectra of sequences are introduced and discussed. The contrast between discrete and continuous spectra and the consequent contrasting response of the corresponding sequences to the e1 transformation is indicated. The characteristic behaviour of a semiconvergent (asymptotic) sequence is elucidated by an analysis of its spectrum into convergent components of large amplitude and divergent components of small amplitude.},
author = {Shanks, Daniel},
date-added = {2020-12-02 20:05:53 +0100},
date-modified = {2020-12-02 21:46:29 +0100},
doi = {https://doi.org/10.1002/sapm19553411},
journal = {J. Math. Phys.},
number = {1-4},
pages = {1-42},
title = {Non-linear Transformations of Divergent and Slowly Convergent Sequences},
volume = {34},
year = {1955},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/sapm19553411},
Bdsk-Url-2 = {https://doi.org/10.1002/sapm19553411}}
@article{DiSabatino_2015,
author = {Di Sabatino,S. and Berger,J. A. and Reining,L. and Romaniello,P.},
date-added = {2020-12-02 16:02:21 +0100},
date-modified = {2020-12-02 16:02:21 +0100},
doi = {10.1063/1.4926327},
journal = {J. Chem. Phys.},
number = {2},
pages = {024108},
title = {Reduced density-matrix functional theory: Correlation and spectroscopy},
volume = {143},
year = {2015},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4926327}}
@article{Romaniello_2009,
author = {Romaniello, P. and Guyot, S. and Reining, L.},
date-added = {2020-12-02 16:01:08 +0100},
date-modified = {2020-12-02 16:01:18 +0100},
doi = {10.1063/1.3249965},
journal = {J. Chem. Phys.},
pages = {154111},
title = {The Self-Energy beyond {{GW}}: {{Local}} and Nonlocal Vertex Corrections},
volume = {131},
year = {2009},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.3249965}}
@article{Tarantino_2017,
author = {Tarantino, Walter and Romaniello, Pina and Berger, J. A. and Reining, Lucia},
date-added = {2020-12-02 16:00:19 +0100},
date-modified = {2020-12-02 16:00:29 +0100},
doi = {10.1103/PhysRevB.96.045124},
journal = {Phys. Rev. B},
pages = {045124},
title = {Self-Consistent {{Dyson}} Equation and Self-Energy Functionals: {{An}} Analysis and Illustration on the Example of the {{Hubbard}} Atom},
volume = {96},
year = {2017},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.96.045124}}
@article{Romaniello_2012,
author = {Romaniello, Pina and Bechstedt, Friedhelm and Reining, Lucia},
date-added = {2020-12-02 15:59:28 +0100},
date-modified = {2020-12-02 15:59:40 +0100},
doi = {10.1103/PhysRevB.85.155131},
journal = {Phys. Rev. B},
pages = {155131},
title = {Beyond the {{GW}} Approximation: {{Combining}} Correlation Channels},
volume = {85},
year = {2012},
Bdsk-Url-1 = {https://dx.doi.org/10.1103/PhysRevB.85.155131}}
@article{Fromager_2020,
author = {Fromager, Emmanuel},
date-added = {2020-12-02 15:58:21 +0100},
date-modified = {2020-12-02 15:58:33 +0100},
doi = {10.1103/PhysRevLett.124.243001},
journal = {Phys. Rev. Lett.},
pages = {243001},
title = {Individual Correlations in Ensemble Density Functional Theory: State- and Density-Driven Decompositions without Additional Kohn-Sham Systems},
volume = {124},
year = {2020},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.124.243001},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.124.243001}}
@article{Deur_2018,
abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.},
author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel},
date-added = {2020-12-02 15:57:26 +0100},
date-modified = {2020-12-02 21:43:28 +0100},
doi = {10.1140/epjb/e2018-90124-7},
journal = {Eur. Phys. J. B},
pages = {162},
title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer},
volume = {91},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}}
@article{Sagredo_2018,
author = {Sagredo, Francisca and Burke, Kieron},
date-added = {2020-12-02 15:56:44 +0100},
date-modified = {2020-12-02 15:56:56 +0100},
doi = {10.1063/1.5043411},
journal = {J. Chem. Phys.},
pages = {134103},
title = {Accurate double excitations from ensemble density functional calculations},
volume = {149},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5043411}}
@article{Deur_2017,
author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
date-added = {2020-12-02 15:56:14 +0100},
date-modified = {2020-12-02 21:42:49 +0100},
doi = {10.1103/PhysRevB.95.035120},
journal = {Phys. Rev. B},
pages = {95.035120},
title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
volume = {95},
year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}}
@article{Senjean_2018,
author = {Senjean, Bruno and Fromager, Emmanuel},
date-added = {2020-12-02 15:55:29 +0100},
date-modified = {2020-12-02 22:01:59 +0100},
doi = {10.1103/PhysRevA.98.022513},
journal = {Phys. Rev. A},
pages = {98.022513},
title = {Unified Formulation of Fundamental and Optical Gap Problems in Density-Functional Theory for Ensembles},
volume = {98},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.98.022513}}
@article{Blase_2018,
author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
date-added = {2020-12-01 21:12:31 +0100},
date-modified = {2020-12-01 21:12:31 +0100},
doi = {10.1039/C7CS00049A},
journal = {Chem. Soc. Rev.},
pages = {1022-1043},
publisher = {The Royal Society of Chemistry},
title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges},
volume = {47},
year = {2018},
Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CS00049A}}
@article{Blase_2020,
author = {X. Blase and I. Duchemin and D. Jacquemin and P. F. Loos},
date-added = {2020-12-01 21:12:31 +0100},
date-modified = {2020-12-01 21:12:31 +0100},
doi = {10.1021/acs.jpclett.0c01875},
journal = {J. Phys. Chem. Lett.},
pages = {7371},
title = {The Bethe-Salpeter Formalism: From Physics to Chemistry},
volume = {11},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.0c01875}}
@article{Ghosh_2018,
author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.},
date-added = {2020-12-01 21:12:15 +0100},
date-modified = {2020-12-01 21:12:15 +0100},
doi = {10.1021/acs.chemrev.8b00193},
journal = {Chem. Rev.},
pages = {7249--7292},
title = {Combining Wave Function Methods with Density Functional Theory for Excited States},
volume = {118},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}}
@article{Adamo_2013,
author = {Adamo, C. and Jacquemin, D.},
date-added = {2020-12-01 21:11:58 +0100},
date-modified = {2020-12-01 21:15:50 +0100},
doi = {10.1039/C2CS35394F},
journal = {Chem. Soc. Rev.},
pages = {845--856},
title = {The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory},
volume = {42},
year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1039/C2CS35394F}}
@article{Laurent_2013,
author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis},
date-added = {2020-12-01 21:11:49 +0100},
date-modified = {2020-12-01 21:15:13 +0100},
doi = {10.1002/qua.24438},
journal = {Int. J. Quantum Chem.},
pages = {2019--2039},
title = {TD-DFT Benchmarks: A Review},
volume = {113},
year = {2013},
Bdsk-Url-1 = {https://doi.org/10.1002/qua.24438}}
@article{Gonzales_2012,
author = {Gonz{\'a}lez, Leticia and Escudero, D. and Serrano-Andr\`es, L.},
date-added = {2020-12-01 21:11:38 +0100},
date-modified = {2020-12-01 21:11:38 +0100},
doi = {10.1002/cphc.201100200},
journal = {ChemPhysChem},
pages = {28--51},
title = {Progress and Challenges in the Calculation of Electronic Excited States},
volume = {13},
year = {2012},
Bdsk-Url-1 = {https://doi.org/10.1002/cphc.201100200}}
@article{Sneskov_2012,
abstract = {Abstract We review coupled cluster (CC) theory for electronically excited states. We outline the basics of a CC response theory framework that allows the transfer of the attractive accuracy and convergence properties associated with CC methods over to the calculation of electronic excitation energies and properties. Key factors affecting the accuracy of CC excitation energy calculations are discussed as are some of the key CC models in this field. To aid both the practitioner as well as the developer of CC excited state methods, we also briefly discuss the key computational steps in a working CC response implementation. Approaches aimed at extending the application range of CC excited state methods either in terms of molecular size and phenomena or in terms of environment (solution and proteins) are also discussed. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods},
author = {Sneskov, Kristian and Christiansen, Ove},
date-added = {2020-12-01 21:11:24 +0100},
date-modified = {2020-12-01 21:14:26 +0100},
doi = {https://doi.org/10.1002/wcms.99},
journal = {WIREs Comput. Mol. Sci.},
pages = {566--584},
title = {Excited State Coupled Cluster Methods},
volume = {2},
year = {2012},
Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.99},
Bdsk-Url-2 = {https://doi.org/10.1002/wcms.99}}
@article{Krylov_2006,
author = {Krylov, Anna I.},
date-added = {2020-12-01 21:10:56 +0100},
date-modified = {2020-12-01 21:14:02 +0100},
doi = {10.1021/ar0402006},
journal = {Acc. Chem. Res.},
pages = {83-91},
title = {Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals},
volume = {39},
year = {2006},
Bdsk-Url-1 = {https://doi.org/10.1021/ar0402006}}
@article{Dreuw_2005,
author = {Dreuw, Andreas and Head-Gordon, Martin},
date-added = {2020-12-01 21:10:39 +0100},
date-modified = {2020-12-01 21:10:39 +0100},
doi = {10.1021/cr0505627},
file = {/Users/loos/Zotero/storage/WKGXAHGE/Dreuw_2005.pdf},
issn = {0009-2665, 1520-6890},
journal = {Chem. Rev.},
language = {en},
pages = {4009--4037},
title = {Single-{{Reference}} Ab {{Initio Methods}} for the {{Calculation}} of {{Excited States}} of {{Large Molecules}}},
volume = {105},
year = {2005},
Bdsk-Url-1 = {https://dx.doi.org/10.1021/cr0505627}}
@article{Piecuch_2002,
author = {Piotr Piecuch and Karol Kowalski and Ian S. O. Pimienta and Michael J. Mcguire},
date-added = {2020-12-01 21:10:26 +0100},
date-modified = {2020-12-01 21:13:27 +0100},
doi = {10.1080/0144235021000053811},
journal = {Int. Rev. Phys. Chem.},
pages = {527-655},
publisher = {Taylor & Francis},
title = {Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches},
volume = {21},
year = {2002},
Bdsk-Url-1 = {https://doi.org/10.1080/0144235021000053811}}
@book{AveryBook,
address = {Dordrecht},
author = {J. Avery},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
publisher = {Kluwer Academic},
title = {Hyperspherical harmonics: applications in quantum theory},
year = {1989}}
@book{CramerBook,
author = {C. J. Cramer},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
keywords = {qmech},
publisher = {Wiley},
title = {Essentials of Computational Chemistry: Theories and Models},
year = {2004}}
@book{FetterBook,
author = {A. L. Fetter and J. D. Waleck},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
publisher = {McGraw Hill, San Francisco},
title = {Quantum Theory of Many Particle Systems},
year = {1971}}
@book{HerzbergBook,
author = {K. P. Huber and G. Herzberg},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
publisher = {van Nostrand Reinhold Company},
title = {Molecular Spectra and Molecular Structure: IV. Constants of diatomic molecules},
year = {1979}}
@book{JensenBook,
address = {New York},
author = {F. Jensen},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
edition = {3rd},
keywords = {qmech},
publisher = {Wiley},
title = {Introduction to Computational Chemistry},
year = {2017}}
@book{NISTbook,
address = {New York},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. Clark},
keywords = {maths},
publisher = {Cambridge University Press},
title = {NIST Handbook of Mathematical Functions},
year = {2010}}
@book{ParrBook,
address = {Clarendon Press},
author = {R. G. Parr and W. Yang},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
keywords = {dft; qmech},
publisher = {Oxford},
title = {Density-Functional Theory of Atoms and Molecules},
year = {1989}}
@book{ReiningBook,
author = {Martin, R.M. and Reining, L. and Ceperley, D.M.},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
isbn = {0521871506},
publisher = {Cambridge University Press},
title = {Interacting Electrons: Theory and Computational Approaches},
year = {2016}}
@book{Schuck_Book,
author = {P. Ring and P. Schuck},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
publisher = {Springer},
title = {The Nuclear Many-Body Problem},
year = {2004}}
@book{Stefanucci_2013,
abstract = {"The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics"--},
address = {Cambridge},
author = {Stefanucci, Gianluca and van Leeuwen, Robert},
date-added = {2020-12-01 21:06:44 +0100},
date-modified = {2020-12-01 21:06:44 +0100},
isbn = {978-0-521-76617-3},
keywords = {Many-body problem,Quantum theory,Green's functions,Mathematics,SCIENCE / Physics},
lccn = {QC174.17.G68 S74 2013},
publisher = {{Cambridge University Press}},
shorttitle = {Nonequilibrium Many-Body Theory of Quantum Systems},
title = {Nonequilibrium Many-Body Theory of Quantum Systems: A Modern Introduction},
year = {2013}}
@book{HelgakerBook,
author = {T. Helgaker and P. J{\o}rgensen and J. Olsen},
date-added = {2020-12-01 21:06:11 +0100},
date-modified = {2020-12-01 21:06:17 +0100},
owner = {joshua},
publisher = {John Wiley \& Sons, Inc.},
timestamp = {2014.11.24},
title = {Molecular Electronic-Structure Theory},
year = {2013}}
@article{Feenberg_1956,
author = {Feenberg, Eugene},
date-added = {2020-12-01 13:27:51 +0100},
date-modified = {2020-12-01 13:27:57 +0100},
doi = {10.1103/PhysRev.103.1116},
issue = {4},
journal = {Phys. Rev.},
month = {Aug},
numpages = {0},
pages = {1116--1119},
publisher = {American Physical Society},
title = {Invariance Property of the Brillouin-Wigner Perturbation Series},
url = {https://link.aps.org/doi/10.1103/PhysRev.103.1116},
volume = {103},
year = {1956},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRev.103.1116},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRev.103.1116}}
@article{Kais_2006,
abstract = {Finite size scaling for calculations of the critical parameters of the few-body Schr{\"o}dinger equation is based on taking the number of elements in a complete basis set as the size of the system. We show in an analogy with Yang and Lee theorem, which states that singularities of the free energy at phase transitions occur only in the thermodynamic limit, that singularities in the ground state energy occur only in the infinite complete basis set limit. To illustrate this analogy in the complex-parameter space, we present calculations for Yukawa type potential, and a Coulomb type potential for two-electron atoms.},
author = {Sabre Kais and Craig Wenger and Qi Wei},
date-added = {2020-11-27 20:54:34 +0100},
date-modified = {2020-11-27 20:55:08 +0100},
doi = {https://doi.org/10.1016/j.cplett.2006.03.035},
journal = {Chem. Phys. Lett.},
pages = {45 - 49},
title = {Quantum criticality at the infinite complete basis set limit: A thermodynamic analog of the Yang and Lee theorem},
volume = {423},
year = {2006},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406003897},
Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.03.035}}
@article{Goodson_2000b,
author = {Goodson,David Z.},
date-added = {2020-11-27 20:42:57 +0100},
date-modified = {2020-11-27 20:43:12 +0100},
doi = {10.1063/1.1318740},
journal = {J. Chem. Phys.},
pages = {6461-6464},
title = {A summation procedure that improves the accuracy of the fourth-order Mo/ller--Plesset perturbation theory},
volume = {113},
year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1318740}}
@article{Pavlyukh_2017,
author = {Y. Pavlyukh},
date-added = {2020-11-25 22:26:26 +0100},
date-modified = {2020-11-25 22:26:52 +0100},
doi = {10.1038/s41598-017-00355-w},
journal = {Sci. Rep.},
pages = {504},
title = {Pade resummation of many-body perturbation theory},
volume = {7},
year = {2017},
Bdsk-Url-1 = {https://doi.org/10.1038/s41598-017-00355-w}}
@article{Tarantino_2019,
author = {Tarantino, Walter and Di Sabatino, Stefano},
date-added = {2020-11-25 22:23:50 +0100},
date-modified = {2020-11-25 22:24:04 +0100},
doi = {10.1103/PhysRevB.99.075149},
journal = {Phys. Rev. B},
pages = {075149},
title = {Diagonal Pad\'e approximant of the one-body Green's function: A study on Hubbard rings},
volume = {99},
year = {2019},
Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.99.075149},
Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.99.075149}}
@article{Goodson_2000a,
author = {Goodson,David Z.},
date-added = {2020-11-25 10:05:02 +0100},
date-modified = {2020-11-27 20:42:22 +0100},
doi = {10.1063/1.481044},
journal = {J. Chem. Phys.},
pages = {4901-4909},
title = {Convergent summation of M{\o}ller--Plesset perturbation theory},
volume = {112},
year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.481044}}
@article{Loos_2013,
author = {Loos, Pierre-Fran{\c c}ois},
date-added = {2020-11-25 09:34:55 +0100},
date-modified = {2020-11-25 09:35:07 +0100},
doi = {10.1063/1.4790613},
journal = {J. Chem. Phys.},
pages = {064108},
title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas},
volume = {138},
year = {2013},
Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4790613}}
@article{Gluzman_2020,
author = {S. Gluzman},
date-added = {2020-11-25 09:32:54 +0100},
date-modified = {2020-11-25 09:33:54 +0100},
doi = {10.3390/sym12101600},
journal = {Symmetry},
pages = {1600},
title = {Pad\'e and Post-Pad\'e Approximations for Critical Phenomena},
volume = {12},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.3390/sym12101600}}
@incollection{Goodson_2019,
abstract = {The Schr{\"o}dinger equation for an atom or molecule includes parameters, such as bond lengths or nuclear charges, and the resulting energy eigenvalue can be treated as a function with the parameter values as continuous variables. Analysis of singular points of this function, at nonphysical parameter values, can explain and predict the success or failure of quantum chemical calculation methods. An introduction to the theory of singularities in functions of a complex variable is presented and examples of applications to quantum chemistry are described, including the calculation of molecular potential energy curves, the theoretical description of ionization, and the summation of perturbation theories.},
author = {David Z. Goodson},
booktitle = {Mathematical Physics in Theoretical Chemistry},
date-added = {2020-11-25 09:13:38 +0100},
date-modified = {2020-11-25 09:14:27 +0100},
doi = {https://doi.org/10.1016/B978-0-12-813651-5.00009-7},
editor = {S.M. Blinder and J.E. House},
isbn = {978-0-12-813651-5},
keywords = {Singularities, Avoided crossings, Quadratic approximants, Molecular potential energy curves, Ionization, Finite-size scaling, Perturbation theory, Series summation},
pages = {295 - 325},
publisher = {Elsevier},
series = {Developments in Physical {\&} Theoretical Chemistry},
title = {Chapter 9 - Singularity analysis in quantum chemistry},
year = {2019},
Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/B9780128136515000097},
Bdsk-Url-2 = {https://doi.org/10.1016/B978-0-12-813651-5.00009-7}}
@article{Mayer_1985,
abstract = {The quadratic Pade method-a new method for calculating the local density of states in various physical systems-is introduced and discussed. The method is based upon the use of Hermite-Pade polynomials and it makes the calculation of densities of states a straightforward and relatively simple matter. Its advantages over other methods with similar generality and complexity are outlined and numerical results for various systems, which illustrate the virtues of the new method, are presented and discussed.},
author = {I L Mayer and B Y Tong},
date-added = {2020-11-25 09:01:38 +0100},
date-modified = {2020-11-25 09:03:36 +0100},
doi = {10.1088/0022-3719/18/17/008},
journal = {J. Phys. C.: Solid State Phys.},
pages = {3297--3318},
title = {The quadratic Pade approximant method and its application for calculating densities of states},
volume = {18},
year = 1985,
Bdsk-Url-1 = {https://doi.org/10.1088%2F0022-3719%2F18%2F17%2F008},
Bdsk-Url-2 = {https://doi.org/10.1088/0022-3719/18/17/008}}
@book{BakerBook,
author = {G. A. {Baker Jr.} and P. Graves-Morris},
date-added = {2020-11-25 08:58:42 +0100},
date-modified = {2020-11-25 08:59:33 +0100},
publisher = {Cambridge University Press},
title = {Pad\'e Approximants},
year = {1996}}
@incollection{Pade_1892,
author = {H. Pad\'e},
booktitle = {Annales scientifiques de l'{\'E}.N.S.},
date-added = {2020-11-25 08:48:36 +0100},
date-modified = {2020-11-25 08:56:44 +0100},
editor = {Gauthier-Villars},
pages = {3--93},
publisher = {{\'E}ditions scientifiques et m{\'e}dicales Elsevier},
title = {Sur la repr{\'e}sentation approch{\'e}e d'une fonction par des fractions rationnelles},
volume = {9},
year = {1892}}
@article{Surjan_2000,
author = {Surj{\'a}n,P. R. and Szabados,{\'A}.},
date-added = {2020-11-25 08:29:04 +0100},
date-modified = {2020-11-25 09:15:28 +0100},
doi = {10.1063/1.481006},
journal = {J. Chem. Phys.},
number = {10},
pages = {4438-4446},
title = {Optimized partitioning in perturbation theory: Comparison to related approaches},
volume = {112},
year = {2000},
Bdsk-Url-1 = {https://doi.org/10.1063/1.481006}}
@article{Tsuchimochi_2019,
author = {Takashi Tsuchimochi and Seiichiro L. Ten-no},