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pseudopotential

Here are 4 public repositories matching this topic...

SIRIUS

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

gpu mpi cuda density-functional-theory rocm electronic-structure-calculations pseudopotential planewave full-potential lapw

Updated Nov 29, 2024
C++

AngstromCube

real-space / AngstromCube

A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

spectrum openmp density-functional-theory gpu-acceleration finite-difference sparse-linear-systems electron-density sparse-matrix hamiltonian linear-solvers electronic-structure electronic-structure-calculations sparse-linear-solver pseudopotential cuda-programming projector-augmented-wave mpi-parallelization non-collinear-magnetism local-density-approximation tfqmr

Updated Nov 28, 2024
C++

aromanro / EmpiricalPseudopotential

Band structure computation using empirical pseudopotentials

chart physics eigen wxwidgets band-structure computational-physics vtk solid-state-physics condensed-matter vtk-applications pseudopotential empirical-pseudopotentials

Updated Feb 7, 2024
C++

sorush-khajepor / SIMPLB

A simple, accurate, flexible, and object-oriented lattice Boltzmann code for researchers

c-plus-plus cpp simple lattice-boltzmann shan-chen pseudopotential multipseudopotential

Updated Jun 14, 2018
C++

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