An electronic structure package based on either plane wave basis or numerical atomic orbitals.
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Updated
Sep 22, 2024 - C++
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
p4vasp, the VASP Visualization Tool
Domain specific library for electronic structure calculations
DFT-FE: Real-space DFT calculations using Finite Elements
MultiResolution Chemistry
Density Functional Theory in real space, for atoms, LDA and LSDA
Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK
An open-source library for reduced-density matrix-based analysis and computation
This repository mirrors the principal Gitlab repository of the Chebyshev Accelerated Subspace iteration Eigensolver. If you want to contribute as developer to this project please contact e.di.napoli@fz-juelich.de.
Reusable DFT Grids for the Masses
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
High-performance density functional calculations for cholesteric liquid crystals
Plane Wave basis DFT using GTH PseudoPotential
Density Functional Theory Code for a polymer film + colloids
A C++ implementation of an OFDFT based molecular force field model.
Depth-resolved density of states plot for VASP
Solves nonlinear Kohn-Sham equation for the neutral atom
JDFTx: software for joint density functional theory
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