electronic-structure-calculations

There are 2 repositories under electronic-structure-calculations topic.

nwchemgit / nwchem
NWChem: Open Source High-Performance Computational Chemistry
computational-chemistry parallel-computing electronic-structure-calculations molecular-simulation density-functional-theory nwchem chemistry hartree-fock quantum-chemistry
Language:Fortran 457
merzlab / QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
quantum-chemistry hartree-fock density-functional-theory parallel-computing gpu-acceleration computational-chemistry electronic-structure-calculations cuda gpu chemistry
Language:C 131
SIRIUS
electronic-structure / SIRIUS
Domain specific library for electronic structure calculations
density-functional-theory electronic-structure-calculations pseudopotential full-potential planewave lapw gpu cuda rocm mpi
Language:C++ 113
pysktb
santoshkumarradha / pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
topology condensed physics slater-koster tight-binding hamiltonian electronic-structure band-structure topological-insulator pysktb python topological-insulators pymatgen computational-physics dft electronic-structure-calculations quantum
Language:Python 44
pfloos / QuAcK
QuAcK: a software for emerging quantum electronic structure methods
quantum-chemistry quantum-mechanics quantum-chemistry-programs quantum-chemistry-packages quantum-chemistry-methods electronic-structure electronic-structure-calculations computational-chemistry density-functional-theory coupled-cluster greens-functions perturbation-theory hartree-fock many-body-perturbation-theory n-body-problem
Language:Fortran 22
aromanro / KKR
Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
physics quantum-mechanics computational-physics condensed-matter electronic-structure vtk wxwidgets-applications schrodinger-equation numerov electronic-structure-calculations vtk-applications wx-widgets korringa-kohn-rostoker kkr condensed-matter-physics
Language:C++ 17
f-fathurrahman / ffr-ElectronicStructure.jl
Electronic structure calculations using Julia
electronic-structure-calculations julia density-functional-theory plane-wave-expansion lagrange-basis-expansion band-structure
Language:Julia 14
aromanro / APW
Augmented Plane Waves (both APW and LAPW), band structure computation
apw augmented-plane-waves computational-physics condensed-matter condensed-matter-physics electronic-structure electronic-structure-calculations lapw numerov numerov-method quantum-mechanics schrodinger-equation vtk vtk-applications wx-widgets wxwidgets-applications
Language:C++ 12
pfloos / TCCM_LTTC_2022
Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
density-functional-theory electronic-structure-calculations hartree-fock quantum-chemistry tutorials
Language:Fortran 7
pfloos / IntPak
Simple (and slow) integral package for Gaussian basis functions
electronic-structure-calculations gaussian-basis-function quantum-chemistry two-electrons-integrals
Language:Fortran 6
glibaniosr / ORCA_run
Script to help start and use ORCA quantum chemistry software
quantum-chemistry orca-quantum-chemistry electronic-structure-calculations
Language:Shell 5
asterlingchem / Tutorials
A repository containing tutorials for electronic structure analysis
electronic-structure-calculations electronic-structure quantum-chemistry non-covalent-interactions electron-density orca-quantum-chemistry orca pymol
4
AngstromCube
real-space / AngstromCube
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
density-functional-theory electron-density electronic-structure electronic-structure-calculations hamiltonian linear-solvers local-density-approximation sparse-linear-solver sparse-linear-systems sparse-matrix spectrum finite-difference cuda-programming gpu-acceleration mpi-parallelization openmp projector-augmented-wave pseudopotential tfqmr non-collinear-magnetism
Language:C++ 4
AleksBL / Block_TD_block_sparse
Matrix classes for matrices that are block-tridiagonal and sparse, and simply "block sparse". These talk together, and furthermore containts an algorithm for inversion of the block-tridiagonal version. Much faster than the numpy and scipy equivalents when a particular matrix is block tridiagonal and large enough.
linearalgebra inversion greens-functions electronic-structure-calculations matrix tridiagonal tridiagonal-matrix-algorithm matrix-multiplication numpy-broadcasting block-tridiagonal-matrix inversion-algorithm fancy-tag
Language:Python 2