electronic-structure topic

Density-functional toolkit

JuliaMolSim

The electronic structure package for quantum computers.

quantumlib

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 p...

QMCPACK

Quantum circuits for simulations of quantum chemistry and materials.

quantumlib

Plane wave density functional theory using Julia programming language

f-fathurrahman

CodeMirror-SwiftUI is a lightweight wrapper of CodeMirror for macOS and iOS packaged for SwiftUI.

Pictarine

A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.

ChiCheng45

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

jjgoings

OpenFermion plugin to interface with the electronic structure package PySCF.

quantumlib

OpenFermion plugin to interface with the electronic structure package Psi4.

quantumlib

Plugin for OpenFermion which supports circuit compilation using ProjectQ.

mghibaudi