electronic-structure | Topic | Ecosyste.ms: Repos

Topic: "electronic-structure"

quantumlib/OpenFermion

The electronic structure package for quantum computers.

Language: Python - Size: 47.1 MB - Last synced at: 11 days ago - Pushed at: 11 days ago - Stars: 1,576 - Forks: 387

JuDFTteam/best-of-atomistic-machine-learning

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

Size: 5.63 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 490 - Forks: 44

JuliaMolSim/DFTK.jl

Density-functional toolkit

Language: Julia - Size: 86.7 MB - Last synced at: 6 days ago - Pushed at: 26 days ago - Stars: 472 - Forks: 93

Beliavsky/Fortran-code-on-GitHub

Directory of Fortran codes on GitHub, arranged by topic

Size: 8.5 MB - Last synced at: about 6 hours ago - Pushed at: about 6 hours ago - Stars: 346 - Forks: 64

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

Language: C++ - Size: 395 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 331 - Forks: 147

quantumlib/OpenFermion-Cirq 📦

Quantum circuits for simulations of quantum chemistry and materials.

Language: Python - Size: 1.72 MB - Last synced at: 1 day ago - Pushed at: over 4 years ago - Stars: 278 - Forks: 87

deepmodeling/abacus-develop Fork of abacusmodeling/abacus-develop

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

Language: C++ - Size: 148 MB - Last synced at: about 9 hours ago - Pushed at: about 9 hours ago - Stars: 193 - Forks: 140

openmopac/mopac

Molecular Orbital PACkage

Language: Fortran - Size: 50.9 MB - Last synced at: 29 days ago - Pushed at: 2 months ago - Stars: 146 - Forks: 33

f-fathurrahman/PWDFT.jl

Plane wave density functional theory using Julia programming language

Language: Julia - Size: 55 MB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 117 - Forks: 23

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.

Language: Python - Size: 87.2 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 103 - Forks: 34

mala-project/mala

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

Language: Python - Size: 59.5 MB - Last synced at: 7 days ago - Pushed at: 10 days ago - Stars: 90 - Forks: 28

jjgoings/McMurchie-Davidson

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

Language: Python - Size: 1.76 MB - Last synced at: 28 days ago - Pushed at: 11 months ago - Stars: 82 - Forks: 19

SPARC-X/SPARC

Simulation Package for Ab-initio Real-space Calculations

Language: C - Size: 53.8 MB - Last synced at: 16 days ago - Pushed at: 16 days ago - Stars: 78 - Forks: 39

pablosanjose/Quantica.jl

Simulation of quantum systems on a lattice

Language: Julia - Size: 21.1 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 74 - Forks: 8

ChiCheng45/Gaussium

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

Language: Python - Size: 787 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 63 - Forks: 21

mghibaudi/OpenFermion-ProjectQ 📦

Plugin for OpenFermion which supports circuit compilation using ProjectQ.

Language: Python - Size: 90.8 KB - Last synced at: 10 months ago - Pushed at: over 6 years ago - Stars: 57 - Forks: 29

WMD-group/CarrierCapture.jl

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

Language: Jupyter Notebook - Size: 114 MB - Last synced at: 4 days ago - Pushed at: 6 days ago - Stars: 56 - Forks: 24

SMTG-Bham/easyunfold

Band structure unfolding made easy!

Language: Python - Size: 231 MB - Last synced at: about 1 hour ago - Pushed at: about 2 hours ago - Stars: 53 - Forks: 11

Quantum-Dynamics-Hub/libra-code

Language: Roff - Size: 353 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 52 - Forks: 48

santoshkumarradha/pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Language: Python - Size: 10.7 MB - Last synced at: 26 days ago - Pushed at: over 1 year ago - Stars: 51 - Forks: 9

GQCG/GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

Language: Jupyter Notebook - Size: 2.26 GB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 35 - Forks: 11

frankwswang/Quiqbox.jl

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

Language: Julia - Size: 11.5 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 34 - Forks: 2

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.

Language: Jupyter Notebook - Size: 3.21 MB - Last synced at: 20 days ago - Pushed at: over 1 year ago - Stars: 32 - Forks: 15

zyth0s/SciAlgs.jl

Fundamental scientific algorithms in Julia

Language: Jupyter Notebook - Size: 2.54 MB - Last synced at: 6 months ago - Pushed at: about 3 years ago - Stars: 32 - Forks: 1

felixplasser/theodore-qc

TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis

Language: Python - Size: 26.3 MB - Last synced at: 22 days ago - Pushed at: about 2 months ago - Stars: 30 - Forks: 8

sissaschool/turborvb

Quantum Monte Carlo package, TurboRVB

Language: Fortran - Size: 22.8 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 30 - Forks: 7

tkotani/ecalj

The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).

Language: Fortran - Size: 366 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 29 - Forks: 18

valence-labs/mess

MESS: Modern Electronic Structure Simulations

Language: Python - Size: 2.17 MB - Last synced at: 6 days ago - Pushed at: about 1 month ago - Stars: 28 - Forks: 2

SPARC-X/M-SPARC

Matlab Simulation Package for Ab-initio Real-space Calculations

Language: MATLAB - Size: 25.1 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 28 - Forks: 31

funkymunkycool/Cube-Toolz

Python tool to manipulate Gaussian cube files

Language: Python - Size: 18.7 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 27 - Forks: 11

certik/hfsolver

Hartree Fock solver

Language: Jupyter Notebook - Size: 21.3 MB - Last synced at: 26 days ago - Pushed at: about 7 years ago - Stars: 26 - Forks: 5

pfloos/QuAcK

QuAcK: a software for emerging quantum electronic structure methods

Language: Fortran - Size: 20.6 MB - Last synced at: 1 day ago - Pushed at: 1 day ago - Stars: 24 - Forks: 10

ifilot/pypwdft

Python-based plane wave density functional theory code for educational purposes

Language: Python - Size: 11.1 MB - Last synced at: 28 days ago - Pushed at: about 2 months ago - Stars: 24 - Forks: 1

kumagai-group/vise

VASP Integrated Supporting Environment

Language: Python - Size: 27.8 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 23 - Forks: 11

JuliaMolSim/Libxc.jl

Julia bindings to the libxc library for exchange-correlation functionals

Language: Julia - Size: 108 KB - Last synced at: 9 days ago - Pushed at: about 1 month ago - Stars: 22 - Forks: 7

rubel75/fold2Bloch-VASP

Unfolding the band structure of a supercell obtained with VASP

Language: Fortran - Size: 510 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 22 - Forks: 15

RMeli/irc

Transfrormation between Cartesian coordinates and redundant internal coordinates

Language: C++ - Size: 2.13 MB - Last synced at: 26 days ago - Pushed at: almost 3 years ago - Stars: 22 - Forks: 8

william-dawson/NTPoly

A massively parallel library for computing the functions of sparse matrices.

Language: Fortran - Size: 15.6 MB - Last synced at: 29 days ago - Pushed at: 5 months ago - Stars: 21 - Forks: 10

jarvist/Quante.jl

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

Language: Julia - Size: 50.8 KB - Last synced at: 26 days ago - Pushed at: about 4 years ago - Stars: 21 - Forks: 5

zhengl0217/Perovskite-Electronic-Structure-Feature-Python

Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".

Language: Python - Size: 1.69 MB - Last synced at: almost 2 years ago - Pushed at: over 5 years ago - Stars: 21 - Forks: 9

molsturm/molsturm 📦

A modular electronic structure theory code

Language: Python - Size: 4.09 MB - Last synced at: 6 months ago - Pushed at: over 6 years ago - Stars: 20 - Forks: 2

ltalirz/atomistic-software

Tracking citations of atomistic simulation engines

Language: JavaScript - Size: 64.4 MB - Last synced at: 27 days ago - Pushed at: about 1 month ago - Stars: 19 - Forks: 12

aromanro/KKR

Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

Language: C++ - Size: 119 KB - Last synced at: about 1 month ago - Pushed at: over 1 year ago - Stars: 19 - Forks: 6

alejandrojuria/tightbinder

General purpose Slater-Koster tight-binding library for electronic structure calculations

Language: Python - Size: 21.3 MB - Last synced at: 8 days ago - Pushed at: over 1 year ago - Stars: 18 - Forks: 5

SinaMostafanejad/OpenRDM 📦

An open-source library for reduced-density matrix-based analysis and computation

Language: C++ - Size: 8.35 MB - Last synced at: 6 months ago - Pushed at: about 2 years ago - Stars: 18 - Forks: 5

wangenau/eminus

Pythonic electronic structure theory.

Language: Python - Size: 169 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 17 - Forks: 5

xatu-code/xatu

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

Language: C++ - Size: 19.7 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 17 - Forks: 9

JuDFTteam/masci-tools

Post-processing toolkit for electronic structure calculations

Language: Python - Size: 115 MB - Last synced at: about 1 month ago - Pushed at: 4 months ago - Stars: 17 - Forks: 10

DoNOF/DoNOFsw

Donostia Natural Orbital Functional Software

Language: BASIC - Size: 9.76 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 17 - Forks: 6

graphcore-research/mess 📦

MESS: Modern Electronic Structure Simulations

Language: Python - Size: 558 KB - Last synced at: 5 months ago - Pushed at: 8 months ago - Stars: 17 - Forks: 3

atomec-project/atoMEC

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

Language: Python - Size: 7.66 MB - Last synced at: 1 day ago - Pushed at: over 1 year ago - Stars: 17 - Forks: 12

SPARC-X/SPMS-psps

SPMS table of pseudopotentials

Size: 32.9 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 17 - Forks: 4

epfl-theos/koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

Language: Python - Size: 539 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 16 - Forks: 7

JuliaMatSci/LearnHartreeFock.jl

Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.

Language: Julia - Size: 120 KB - Last synced at: about 2 years ago - Pushed at: almost 5 years ago - Stars: 15 - Forks: 5

JuDFTteam/aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

Language: Python - Size: 363 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 14 - Forks: 10

JuDFTteam/aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

Language: Python - Size: 452 MB - Last synced at: 21 days ago - Pushed at: 26 days ago - Stars: 14 - Forks: 8

JuDFTteam/FLEUR

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Language: Fortran - Size: 74.5 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 13 - Forks: 2

aromanro/APW

Augmented Plane Waves (both APW and LAPW), band structure computation

Language: C++ - Size: 226 KB - Last synced at: about 1 month ago - Pushed at: over 1 year ago - Stars: 13 - Forks: 2

rubel75/mstar

Effective mass calculation with DFT

Language: Fortran - Size: 156 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 13 - Forks: 4

shry-project/SHRY

SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ordered structures corresponding to a given disordered structure.

Language: Python - Size: 3.43 MB - Last synced at: 12 days ago - Pushed at: about 1 month ago - Stars: 12 - Forks: 1

QMCPACK/pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database

Language: PHP - Size: 52.4 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 12 - Forks: 14

rubel75/fold2Bloch-Wien2k

Unfolding of first-principle electronic band structure

Language: Fortran - Size: 1.41 MB - Last synced at: over 1 year ago - Pushed at: about 2 years ago - Stars: 12 - Forks: 5

mfherbst/aachen_introduction_dftk

A short lecture introducing plane-wave DFT methods and DFTK

Language: Jupyter Notebook - Size: 4.44 MB - Last synced at: about 1 month ago - Pushed at: almost 3 years ago - Stars: 12 - Forks: 4

LaurentNevou/Q_band_ZB

Computes the electronic band structure of Zinc Blende semiconductor

Language: MATLAB - Size: 4.12 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 12 - Forks: 2

AlexanderZ11234/TBMethod

Efficient construction and manipunation of tight-binding model

Language: Mathematica - Size: 44.6 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 11 - Forks: 1

numericalEFT/BrillouinZoneMeshes.jl

High performance Brillouin Zone Meshes

Language: Julia - Size: 680 KB - Last synced at: 8 days ago - Pushed at: 12 months ago - Stars: 11 - Forks: 1

LaurentNevou/Q_kp_multiband_ZB

Computes the electronic band structure of bulk ZB semiconductor with various k.p models

Language: MATLAB - Size: 97.7 KB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 11 - Forks: 7

LaurentNevou/Q_kp_multiband_ZB_strain

Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN

Language: MATLAB - Size: 73.2 KB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 11 - Forks: 1

rashidrafeek/Quantum-ESPRESSO-scripts

Python scripts to postprocess Quantum Espresso calclations.

Language: Python - Size: 26.4 KB - Last synced at: about 2 years ago - Pushed at: about 5 years ago - Stars: 10 - Forks: 4

NWChemEx/NWChemEx

A top-level, user-focused, conglomerate repo for the NWChemEx project.

Language: C++ - Size: 7.76 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 9 - Forks: 2

harrisonlabollita/w2kplot

Matplotlib wrapper for WIEN2k post-processing

Language: Python - Size: 10.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 9 - Forks: 2

harrisonlabollita/phononTools

Python program for analyzing the output files of phonopy.

Language: Python - Size: 2.85 MB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 9 - Forks: 1

azadoks/PseudoPotentialIO.jl

Support for reading and using pseudopotentials in Julia

Language: Julia - Size: 857 KB - Last synced at: 10 days ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 4

aakunitsa/GW-approximation

Reference implementation of GW

Language: Jupyter Notebook - Size: 935 KB - Last synced at: about 1 year ago - Pushed at: almost 6 years ago - Stars: 8 - Forks: 5

kousuke-nakano/turbogenius

Python wrappers for TurboRVB

Language: Python - Size: 6.96 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 7 - Forks: 2

real-space/AngstromCube

A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

Language: C++ - Size: 32.3 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 6 - Forks: 2

Anupam-Bh/ML_2D_flat_band

Codes and data used in our paper 'Deep learning approach to genome of two-dimensional materials with flat electronic bands'

Language: Python - Size: 85.4 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 6 - Forks: 2

JuDFTteam/JuKKR

Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)

Language: Fortran - Size: 224 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 2

LaurentNevou/Q_kp_multiband_WZ_strain

Computes the electronic band structure of bulk Wurtzite semiconductors

Language: MATLAB - Size: 275 KB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 6 - Forks: 0

alejandrogallo/wavecar.hpp

A c++ library for reading and manipulating WAVECAR files from VASP

Language: C++ - Size: 127 KB - Last synced at: 2 months ago - Pushed at: about 4 years ago - Stars: 6 - Forks: 1

eugnsp/surface_arpes

Calculator of ARPES spectra for depletion/accumulation surface layers

Language: C++ - Size: 3.05 MB - Last synced at: over 1 year ago - Pushed at: almost 5 years ago - Stars: 6 - Forks: 2

pulkin/cc-diagrams

Automatic diagram and code generation of quantum chemistry coupled-cluster equations

Language: Python - Size: 66.4 KB - Last synced at: 27 days ago - Pushed at: almost 7 years ago - Stars: 6 - Forks: 2

Frost-group/hpc-bin

Jarv's files from the HPC ~/bin

Language: Shell - Size: 191 KB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 5 - Forks: 0

mfherbst/look4bas 📦

Interactively search for Gaussian basis sets

Language: Python - Size: 193 KB - Last synced at: 29 days ago - Pushed at: about 6 years ago - Stars: 5 - Forks: 3

wangenau/eminus

Pythonic electronic structure theory.

Last synced at: 14 days ago - Stars: 5 - Forks: 1

numericalEFT/ElectronLiquid.jl

Effective field theory approach to the electron liquid problem

Language: C - Size: 133 MB - Last synced at: 4 days ago - Pushed at: 23 days ago - Stars: 4 - Forks: 0

liborsold/spinWannier

Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.

Language: Python - Size: 201 MB - Last synced at: 29 days ago - Pushed at: about 1 month ago - Stars: 4 - Forks: 0

jlm785/pseudopotential

Modernized version of a pseudopotential generation code

Language: Fortran - Size: 451 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 4 - Forks: 2

jeffhammond/nwchem Fork of nwchemgit/nwchem

NWChem: Open Source High-Performance Computational Chemistry

Language: Fortran - Size: 321 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 4 - Forks: 2

TITAN-FZJ/TITAN

Tight-binding suite code for electronic structure of nanomaterials

Language: Fortran - Size: 14.7 MB - Last synced at: 27 days ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 2

frankwswang/Orbital-adapted-VQE-demo

Variational quantum eigensolver (VQE) with top-level basis set optimization for electronic structure.

Language: Jupyter Notebook - Size: 562 KB - Last synced at: 6 days ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 1

qchemsoftware/OpenFermion-QChem

This plugin library allows the electronic structure package Q-CHEM to interface with OpenFermion.

Language: Python - Size: 2.52 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 4 - Forks: 3

LaurentNevou/Q_band_ZB_3dplot

Computes and plot the electrons distribution in the ZB Brillouin zone

Language: MATLAB - Size: 181 KB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 1

Panadestein/gw_talk

A TUD seminar talk about GW methods

Language: HTML - Size: 4.01 MB - Last synced at: 5 days ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 0

mfherbst/SelfConsistentField.jl 📦

A Julia toolbox for coding self-consistent field algorithms

Language: Julia - Size: 244 KB - Last synced at: over 1 year ago - Pushed at: almost 6 years ago - Stars: 4 - Forks: 1

molsturm/gscf 📦

A general library for solving self-consistent field problems

Language: C++ - Size: 310 KB - Last synced at: over 1 year ago - Pushed at: over 6 years ago - Stars: 4 - Forks: 1

molsturm/gint 📦

Integral library multiplexer for electronic structure theory

Language: C++ - Size: 625 KB - Last synced at: over 1 year ago - Pushed at: over 6 years ago - Stars: 4 - Forks: 0