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abin

Multipurpose ab initio MD program.

adcc

adcc: Seamlessly connect your program to ADC

apollo-11

Original Apollo 11 Guidance Computer (AGC) source code for the command and lunar modules.

books-mir-mathematics

bspatom

Program to calculate the quantized energy levels and wave functions of a potential with spherical symmetry. It is based on B-splines and uses LAPACK libraries

champ

The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations of atomic and molecular systems.

cp2k

Quantum chemistry and solid state physics software package

deeph-e3

feasst

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo methods.

grasp

General Relativistic Atomic Structure Package

jinruiamophys.github.io

blog of anything

libmsym

molecular point group symmetry lib

madness

Multiresolution Adaptive Numerical Environment for Scientific Simulation

mfem

Lightweight, general, scalable C++ library for finite element methods

molpy

Molcas wavefunction assistent

mpopt

A pseudo-spectral collocation based multi-phase Optimal control problem solver

mqdt

multichannel quantum defect theory

openmd

Molecular Dynamics in the Open

pdynamo3

The pDynamo molecular modeling and simulation program

psdns

Psuedo-spectral direct numerical simulation in Python/MPI

pseudospectralpython

A short course in pseudospectral collocation methods for wave equations, with implementations in Python.

pycparser

:snake: Complete C99 parser in pure Python

pyramo

python scripts for AMO physics

pyspawn17

A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations

q-e

Mirror of the Quantum ESPRESSO repository

qcompbasis

Implementation of Quasi-complete basis set for precision solution of relativistic multi-electron atomic problems using GRASP2018

qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

r-r-eigen

utilities for Relativistic eigenchannel R-matrix

sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.

simplie

a simple program for Lie algebras