A free and open source implementation of the DMRG Algorithm
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Updated
Jul 24, 2016 - C
A free and open source implementation of the DMRG Algorithm
Integral library for Sturmian-type orbitals
vim package for cc4s
Takes a file from quantum package that is ready for conversion (i.e. save_for_qmcpack has been used) and generates the *wfs.xml, *ptcl.xml, DMC folder, and Optimization folder.
Hartree Fock solver
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
Toolbox for post-processing atomistic simulations using scikit-learn.
A modular electronic structure theory code
Plugin for OpenFermion which supports circuit compilation using ProjectQ.
Integral library multiplexer for electronic structure theory
A general library for solving self-consistent field problems
Quantum Monte Carlo
Continuous symmetry measures (CSM) of the electronic density from Gaussian cube file
Interactively search for Gaussian basis sets
Simple point group symmetry tools for quantum chemical applications
JDFTx: software for joint density functional theory
C++ Computational Chemistry software designed mainly as a learning tool.
A Julia toolbox for coding self-consistent field algorithms
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
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