31 skills found · Page 1 of 2
electronic-structure / SIRIUSDomain specific library for electronic structure calculations
dalcorso / PslibraryA library of ultrasoft and PAW pseudopotentials
pipidog / ONCVPSPOptimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
RMGDFT / RmgdftRMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
CPMD-code / CPMDThe CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
oncvpsp / OncvpspThe official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
dceresoli / PStudioPseudopotential Studio
SPARC-X / SPMS PspsSPMS table of pseudopotentials
MarioAndWario / ONCVPseudoPackCollection of ONCVPSP pseudopotentials for density-functional theory calculations
QMCPACK / PseudopotentiallibraryRepository for PseudopotentialLibrary.org website and database
cndaqiang / ONCVPSP LDAOptimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
kirk0830 / ABACUS Pseudopot Nao SquareEnpower ABACUS calculation, for high efficiency, for high precision. Pseudopotential and Numerical Atomic Orbital library (developing)
Mostafa-sh / Psp ConverterPseudopotential converter from upf to psp8
JuliaMolSim / PseudoPotentialIO.jlSupport for reading and using pseudopotentials in Julia
aoleynichenko / LibgrppA library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions
real-space / AngstromCubeA parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
jlm785 / PseudopotentialModernized version of a pseudopotential generation code
pseudopotential-tools / Upf ToolsTools for handling .upf (Unified Pseudopotential Format) files
aromanro / EmpiricalPseudopotentialBand structure computation using empirical pseudopotentials
dev-zero / Aiida Gaussian DatatypesAiiDA Plugin for Gaussian Basissets and Pseudopotentials
