electronic-structure 开源项目推荐（239 个）

quantumlib /OpenFermion

用于编译和分析量子算法以模拟电子结构的Python包。

JuDFTteam /best-of-atomistic-machine-learning

一份优秀原子尺度机器学习项目的排名列表。

JuliaMolSim /DFTK.jl

密度泛函工具包

QMCPACK /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

Beliavsky /Fortran-code-on-GitHub

Directory of Fortran codes on GitHub, arranged by topic

wannier-developers /wannier90

Wannier90: Maximally-localised Wannier functions for electronic-structure calculations (standalone code and Fortran/C/Python library)

deepmodeling /abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

quantumlib /OpenFermion-Cirq

Quantum circuits for simulations of quantum chemistry and materials.

openmopac /mopac

Molecular Orbital PACkage

joselado /pyqula

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

f-fathurrahman /PWDFT.jl

Plane wave density functional theory using Julia programming language

mala-project /mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

manassharma07 /PyFock

An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

SPARC-X /SPARC

Simulation Package for Ab-initio Real-space Calculations

jjgoings /McMurchie-Davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

pablosanjose /Quantica.jl

Simulation of quantum systems on a lattice

SMTG-Bham /easyunfold

Band structure unfolding made easy!

ChiCheng45 /Gaussium

用Python 3编写的量子化学程序，支持RHF、UF、TDF、CIS、MP2、FT、CCSD和CCSD（T）方法。

ifilot /pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

WMD-group /CarrierCapture.jl

Julia package to compute trap-assisted electron and hole capture in semiconductors