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35
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 p...
Created 2017-01-11
28,030 commits to develop branch, last one 23 hours ago
32
137
apache-2.0
6
Molecular Orbital PACkage
Created 2019-03-25
1,033 commits to main branch, last one 2 days ago
Plane wave density functional theory using Julia programming language
Created 2018-02-22
2,073 commits to master branch, last one 24 days ago
30
93
gpl-3.0
6
Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
Created 2021-07-28
567 commits to master branch, last one about a month ago
27
86
bsd-3-clause
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Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created 2021-03-31
2,581 commits to develop branch, last one 15 hours ago
19
81
bsd-3-clause
3
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Created 2017-02-10
195 commits to master branch, last one 8 months ago
Simulation of quantum systems on a lattice
Created 2020-04-02
1,521 commits to master branch, last one 7 days ago
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66
unknown
3
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Created 2015-09-14
363 commits to master branch, last one 3 years ago
Julia package to compute trap-assisted electron and hole capture in semiconductors
Created 2018-04-23
317 commits to master branch, last one 19 days ago
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
Created 2020-04-12
91 commits to master branch, last one about a year ago
Band structure unfolding made easy!
Created 2022-02-20
248 commits to main branch, last one about a month ago
Quantum Monte Carlo package, TurboRVB
Created 2023-02-03
154 commits to devel branch, last one 4 days ago
MESS: Modern Electronic Structure Simulations
Created 2024-09-23
77 commits to main branch, last one 4 months ago