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local-density-approximation

Here are 4 public repositories matching this topic...

cndaqiang / ONCVPSP_LDA

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

density-functional-theory quantum-espresso pseudopotentials norm-conversing local-density-approximation

Updated Apr 14, 2022
Python

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++

pwborthwick / kspy-lda

Density Functional Theory Integration Grid and Local Density Approximation

density-functional-theory numerical-integration local-density-approximation

Updated Oct 5, 2022
Python

vitelot / DiracAtom

Solve Dirac equation for the electrons in an isolated atom

density-functional-theory dirac-equation local-density-approximation relativistic-quantum-mechanics non-collinearity

Updated Sep 6, 2021
C

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