Condensed Matter Simulations

I like the Wikipedia page on computer simulation in general: https://en.wikipedia.org/wiki/Computer_simulation

List of quantum chemistry and solid-state physics software

... Link to eventual forked repositories (though I'd like to stay linked tp the original) in main COPL-labOMC organisation...

• ESPResSo: Molecular dynamics many-particle simulations of coarse-grained atomistic or bead-spring models, C++ core & Python interface, GitHub repository, documentation, liste de tutoriels

• Quantum ESPRESSO: Electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials, GitHub repository

• Thermo_pw: Fortran drivers for the parallel and/or automatic computation of materials properties using Quantum ESPRESSO routines as the underlying engine, GitHub repository

• GAMESS: General Atomic and Molecular Electronic Structure System is a general ab initio quantum chemistry package, GitHub organisation

• Amsterdam Modeling Suite: Plusieurs produits :

• ADF : Powerful molecular DFT to understand chemistry ;
• BAND : Periodic DFT for nanotubes, surfaces, and bulk ;
• DFTB : Fast approximate DFT for molecules, 1D, 2D and 3D ;
• MOPAC : Fast semi-empirical with integrated GUI ;
• ReaxFF : Reactive MD with GUI and analysis tools ;
• COSMO-RS : Fluid thermodynamics from quantum mechanics ; (plus intéressé par DFTB, ReaxFF et COSMO-RS, puisqu'ils sont appliqués pour des dimensions moléculaires (voir images)) (quote reçue pour 2 ans : 5800$USD), , documentation, liste de tutoriels

• Psi4: Hartree–Fock method, Density functional theory, Møller–Plesset perturbation theory, Coupled cluster, CASSCF, multireference configuration interaction methods, symmetry-adapted perturbation theory, C++ core & Python interface, GitHub, documentation, liste de tutoriels

• QuantumATK: atomic-scale modeling and simulation of nanosystems, commercial (need to request a quote)

• SAMSON: Structural models, Visual models, Dynamical models, Interaction models, Property models, open source, C++ core & Python interface, GitHub, documentation, liste de tutoriels

• PySCF: Hartree–Fock, MP2, density functional theory, MCSCF, coupled cluster theory at non-relativistic level and 4-component relativistic Hartree–Fock theory, python library, C++ core & Python interface, GitHub, documentation, liste de tutoriels

• LAMMPS: Large-scale Atomic/Molecular Massively Parallel Simulato, soft et solid state materials, coarse-grain (mesoscopic) systems, GitHub, documentation, liste de tutoriels