A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
-
Updated
Jun 20, 2024 - C++
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
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.
DFT-FE: Real-space DFT calculations using Finite Elements
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
A C++ implementation of an OFDFT based molecular force field model.
Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
Domain specific library for electronic structure calculations
MultiResolution Chemistry
High-performance density functional calculations for cholesteric liquid crystals
Density Functional Theory in real space, for atoms, LDA and LSDA
Reusable DFT Grids for the Masses
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.
An open-source library for reduced-density matrix-based analysis and computation
Solves nonlinear Kohn-Sham equation for the neutral atom
p4vasp, the VASP Visualization Tool
Density Functional Theory Code for a polymer film + colloids
Depth-resolved density of states plot for VASP
JDFTx: software for joint density functional theory
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."