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Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Transfrormation between Cartesian coordinates and redundant internal coordinates
Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation
An open-source library for reduced-density matrix-based analysis and computation
Augmented Plane Waves (both APW and LAPW), band structure computation
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
Calculator of ARPES spectra for depletion/accumulation surface layers
generates xsf-format files from lobster 3D-wavefunctions files
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
A c++ library for reading and manipulating WAVECAR files from VASP
Integral library multiplexer for electronic structure theory
A general library for solving self-consistent field problems
A top-level, user-focused, conglomerate repo for the NWChemEx project.
converts a VASP POSCAR to a Quantum ESPRESSO input file
Fast and simple way to electronic structure methods.
JDFTx: software for joint density functional theory
C++ Computational Chemistry software designed mainly as a learning tool.
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