JDFTx: software for joint density functional theory
-
Updated
May 5, 2019 - C++
JDFTx: software for joint density functional theory
Continuous symmetry measures (CSM) of the electronic density from Gaussian cube file
Integral library multiplexer for electronic structure theory
electron-webpack starterkit built with typescript & react
Recast GTH/HGH pseudo-potentials into diagonal-projection form
A simple python script for parsing [CASTEP](http://www.castep.org/) output files especially for ELNES calculations.
Integral library for Sturmian-type orbitals
Repository for the work published in Phys. Rev. B 102, 205123 (2020) "Drude weight in systems with open boundary conditions"
High performance Brillouin Zone Meshes
Fast-randomized iteration for coupled cluster.
Quantum Monte Carlo
vim package for cc4s
This is an Electron React example which preserve state across different windows written in Typescript
A Psi4 plugin for https://github.com/berquist/libresponse
C++ Computational Chemistry software designed mainly as a learning tool.
generates xsf-format files from lobster 3D-wavefunctions files
PESMan - a program to manage global PES calculations
Prase and read QUESTAAL quantum calculation's output
Add a description, image, and links to the electronic-structure topic page so that developers can more easily learn about it.
To associate your repository with the electronic-structure topic, visit your repo's landing page and select "manage topics."