An electronic structure package based on either plane wave basis or numerical atomic orbitals.
-
Updated
Jun 21, 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 with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK
Reusable DFT Grids for the Masses
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
Density Functional Theory in real space, for atoms, LDA and LSDA
An open-source library for reduced-density matrix-based analysis and computation
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
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.
Depth-resolved density of states plot for VASP
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
Density Functional Theory Code for a polymer film + colloids
A C++ implementation of an OFDFT based molecular force field model.
JDFTx: software for joint density functional theory
The repository contains a C++ code for the quantum molecular dynamics of the hydrogen molecule. The code can be found in the folder CODE, while a discussion of the outputs and the algorithms employed can be found in the REPORT folder.
Solves nonlinear Kohn-Sham equation for the neutral atom
Add a description, image, and links to the density-functional-theory topic page so that developers can more easily learn about it.
To associate your repository with the density-functional-theory topic, visit your repo's landing page and select "manage topics."