electronic-structure
There are 159 repositories under electronic-structure topic.
quantumlib/OpenFermion
Python package for compiling and analyzing quantum algorithms to simulate electronic structures.
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
JuliaMolSim/DFTK.jl
Density-functional toolkit
Beliavsky/Fortran-code-on-GitHub
Directory of Fortran codes on GitHub, arranged by topic
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
quantumlib/OpenFermion-Cirq
Quantum circuits for simulations of quantum chemistry and materials.
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
openmopac/mopac
Molecular Orbital PACkage
f-fathurrahman/PWDFT.jl
Plane wave density functional theory using Julia programming language
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.
mala-project/mala
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
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
ChiCheng45/Gaussium
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
mghibaudi/OpenFermion-ProjectQ
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
WMD-group/CarrierCapture.jl
Julia package to compute trap-assisted electron and hole capture in semiconductors
SMTG-Bham/easyunfold
Band structure unfolding made easy!
santoshkumarradha/pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
funkymunkycool/Cube-Toolz
Python tool to manipulate Gaussian cube files
GQCG/GQCP
The Ghent Quantum Chemistry Package for electronic structure calculations
frankwswang/Quiqbox.jl
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
tkotani/ecalj
The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
zyth0s/SciAlgs.jl
Fundamental scientific algorithms in Julia
freude/NanoNet
The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.
ifilot/pypwdft
Python-based plane wave density functional theory code for educational purposes
felixplasser/theodore-qc
TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
sissaschool/turborvb
Quantum Monte Carlo package, TurboRVB
pfloos/QuAcK
QuAcK: a software for emerging quantum electronic structure methods
SPARC-X/M-SPARC
Matlab Simulation Package for Ab-initio Real-space Calculations
zhengl0217/Perovskite-Electronic-Structure-Feature-Python
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
valence-labs/mess
MESS: Modern Electronic Structure Simulations
certik/hfsolver
Hartree Fock solver
rubel75/fold2Bloch-VASP
Unfolding the band structure of a supercell obtained with VASP
kumagai-group/vise
VASP Integrated Supporting Environment