Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

The source of the votca-csg and xtp packages

stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems

sTDA-xTB Hamiltonian for ground state

Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.

SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

Wavefunction overlaps between CI-functions in python.

Chebyshev propagator for RT-TDDFT module in NWChem

A code for excited state properties calculations on real-space grids

Kintetic Monte Carlo code to simulate exciton dynamics

N/D diabatiziation of adiabatic potential energy curves.

Analytic description of the inflationary perturbations after a sharp feature in three-field inflation. See the corresponding paper at https://arxiv.org/abs/2409.09023.

Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

This is the code of the paper "Excitations of quantum many-body systems via purified ensembles", Phys. Rev. Lett. 129, 066401 (2022).