GitHub topics: pseudopotential
nsakan972/UPF_routines
Routines for parsing Quantuum espresso Unified Pseudopotential Format perfected with help of codeium.
Language: C++ - Size: 5.62 MB - Last synced at: 4 days ago - Pushed at: 9 days ago - Stars: 0 - Forks: 0
electronic-structure/SIRIUS
Domain specific library for electronic structure calculations
Language: C++ - Size: 82.8 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 142 - Forks: 44
jlm785/pseudopotential
Modernized version of a pseudopotential generation code
Language: Fortran - Size: 451 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 4 - Forks: 2
unkcpz/PseudopotentialGenerator.jl
Solve atomic Schrödinger equation and pseudizing to generate pseudo-potential for plane-wave DFT.
Language: Julia - Size: 992 KB - Last synced at: 2 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
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
azadoks/PseudoPotentialIO.jl
Support for reading and using pseudopotentials in Julia
Language: Julia - Size: 857 KB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 7 - Forks: 3
aromanro/EmpiricalPseudopotential
Band structure computation using empirical pseudopotentials
Language: C++ - Size: 111 KB - Last synced at: 25 days ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 4
dceresoli/PStudio
Pseudopotential Studio
Language: Jupyter Notebook - Size: 20 MB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 12 - Forks: 3
rsfem/rsfem
rsFEM is a software suite for aspherical atomic calculations based on a hybrid Finite Element (radial) / Multipole Expansion (spherical) discretization.
Language: MATLAB - Size: 97.7 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
sorush-khajepor/SIMPLB
A simple, accurate, flexible, and object-oriented lattice Boltzmann code for researchers
Language: C++ - Size: 113 KB - Last synced at: about 2 years ago - Pushed at: almost 7 years ago - Stars: 1 - Forks: 1
