electronic-structure topic
Libxc.jl
Julia bindings to the libxc library for exchange-correlation functionals
abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Quiqbox.jl
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
irc
Transfrormation between Cartesian coordinates and redundant internal coordinates
masci-tools
Post-processing toolkit for electronic structure calculations
LearnHartreeFock.jl
Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
M-SPARC
Matlab Simulation Package for Ab-initio Real-space Calculations
hfsolver
Hartree Fock solver
libra-code
NanoNet
The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function...