Topic: electronic-structure-calculations Goto Github
Some thing interesting about electronic-structure-calculations
Some thing interesting about electronic-structure-calculations
electronic-structure-calculations,Matrix classes for matrices that are block-tridiagonal and sparse, and simply "block sparse". These talk together, and furthermore containts an algorithm for inversion of the block-tridiagonal version. Much faster than the numpy and scipy equivalents when a particular matrix is block tridiagonal and large enough.
User: aleksbl
electronic-structure-calculations,Augmented Plane Waves (both APW and LAPW), band structure computation
User: aromanro
electronic-structure-calculations,Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
User: aromanro
electronic-structure-calculations,A repository containing tutorials for electronic structure analysis
User: asterlingchem
electronic-structure-calculations,Domain specific library for electronic structure calculations
User: electronic-structure
electronic-structure-calculations,Electronic structure calculations using Julia
User: f-fathurrahman
electronic-structure-calculations,Script to help start and use ORCA quantum chemistry software
User: glibaniosr
electronic-structure-calculations,QUICK: A GPU-enabled ab intio quantum chemistry software package
User: merzlab
electronic-structure-calculations,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
electronic-structure-calculations,Simple (and slow) integral package for Gaussian basis functions
User: pfloos
electronic-structure-calculations,QuAcK: a software for emerging quantum electronic structure methods
User: pfloos
electronic-structure-calculations,Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
User: pfloos
electronic-structure-calculations,A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
Organization: real-space
electronic-structure-calculations,Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
User: santoshkumarradha
Home Page: https://pysktb.readthedocs.io/
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