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airnet

A new GNN-based deep molecular model by Mindspore

autompo

Generate MPO automatically based on finite state automata

awesome-qc-programs

block

Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.

blossom_alg

Algorithm implemented for finding matching on graph with max cardinality or max weight

book4_power-of-matrix

稿件基本稳定，欢迎提意见，会及时修改

build-your-own-x

Master programming by recreating your favorite technologies from scratch.

cdft

A Python package for conceptual DFT.

chemps2

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

chemtools

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

cmake-examples

Useful CMake Examples

decodense

decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations

dftcxx

C++ based DFT program for educational purposes

diverseselector

Methods for selecting diverse (molecular) database.

dmrg_using_mps

Python implementation of DMRG using MPS

dmrgpy

Python library to solve spin and fermionic Hamiltonians with DMRG (using C++ and Julia ITensor) and ED

example-python

Python coverage example

fermihubbard

This is a small python library to generate the basis and many-body Hamiltonian for the Fermi-Hubbard model.

gaint

Evaluation of Gaussian Molecular Integrals

gaussium

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

hackaton-interpretability

Alignment Jam - Interpretability Hackaton

hfcxx

Hartree-Fock C++ code

hfhsl2021

Exercises for the Hartree-Fock Workshop for the Han-sur-Lesse Winterschool of 2021

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

hubbard_hamiltonian

hydrogen-models-data

Reference data for 1-3D hydrogen models of strong correlation

libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

mlqm

Machine-learning quantum mechanics

modelham

modelhamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.