All Categories → No Category → electronic-structure

Top 7 electronic-structure open source projects

Hartree Fock solver

✭ 19

Jupyter Notebook fortran python CMake c C++density-functional-theory hartree-fock electronic-structure

OpenFermion-PySCF

OpenFermion plugin to interface with the electronic structure package PySCF.

✭ 76

python shell quantum-computing quantum-chemistry quantum-algorithms electronic-structure

Simulation of quantum systems on a lattice

✭ 24

julia quantum-mechanics tight-binding electronic-structure

quantum-dynamics-hub.github.io/libra/index.html

✭ 33

Jupyter Notebook Roff C++python Gnuplot CMake library utilities dynamics quantum molecular-dynamics object-oriented quantum-chemistry do-it-yourself electronic-structure nonadiabatic methodology-development semiempirical-methods atomic-orbitals

fold2Bloch-VASP

Unfolding the band structure of a supercell obtained with VASP

✭ 18

fortran matlab Gnuplot Makefile vasp band-structure electronic-structure

Plane wave density functional theory using Julia programming language

✭ 86

julia python density-functional-theory julialang electronic-structure pseudopotentials planewave-basis

Tools, utility, parsers useful in daily material science work

✭ 18

python matlab visualization utility parsing physics materials-science materials-informatics electronic-structure

1-7 of 7 electronic-structure projects