pseudopotential

There are 0 repository under pseudopotential topic.

SIRIUS
electronic-structure / SIRIUS
Domain specific library for electronic structure calculations
cuda density-functional-theory electronic-structure-calculations full-potential gpu lapw mpi planewave pseudopotential rocm
Language:C++ 120
dceresoli / PStudio
Pseudopotential Studio
pseudopotentials pseudopotential dft density-functional-theory python
Language:Jupyter Notebook 19
azadoks / PseudoPotentialIO.jl
Support for reading and using pseudopotentials in Julia
pseudopotential ab-initio computational-chemistry density-functional-theory electronic-structure materials-science
Language:Julia 7
aromanro / EmpiricalPseudopotential
Band structure computation using empirical pseudopotentials
pseudopotential wxwidgets vtk chart computational-physics physics vtk-applications eigen band-structure condensed-matter empirical-pseudopotentials solid-state-physics
Language:C++ 5
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++ 5
srivsaga / LBM
LBM Codes for Pseudopotential Models for multicomponent multiphase flows
lattice-boltzmann pseudopotential
Language:Fortran 5
funabashi800 / EmpiricalPseudopotential.jl
Band structure calculator for smiconductor by emprical pseudo potential
pseudopotential bandst semiconductor bandgap
Language:Julia 2
jlm785 / pseudopotential
Modernized version of a pseudopotential generation code
electronic-structure pseudopotential pseudopotentials
Language:Fortran 2
sorush-khajepor / SIMPLB
A simple, accurate, flexible, and object-oriented lattice Boltzmann code for researchers
lattice-boltzmann simple c-plus-plus cpp shan-chen pseudopotential multipseudopotential
Language:C++ 2
rsfem / rsfem
rsFEM is a software suite for aspherical atomic calculations based on a hybrid Finite Element (radial) / Multipole Expansion (spherical) discretization.
finite-element-method kohn-sham-dft multipole-expansion all-electron aspherical-solution atomic-calculation pseudopotential schrodinger-equation density-functional-theory
Language:MATLAB 0