Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Updated
Sep 27, 2024 - C++
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Quantum chemistry and solid state physics software package
Repository of the package Fast Wave
Dash docset generator for Quantum ESPRESSO.
Fast and simple way to electronic structure methods.
QuAcK: a software for emerging quantum electronic structure methods
Nix expressions for HPC/Quantum chemistry software packages
PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
Molecular frequency-dependent response properties for arbitrary operators
Ab initio quantum chemistry in Rust from scratch
scalable molecular simulation
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
VQE Dissertation Project
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Quantum Mechanics for Chemistry course at Iowa State University (Chem324)
An optimizer for quantum chemical calculation including artificial force induced reaction method
Light-weight tight-binding framework
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
A flexible and performant framework for training machine learning potentials.
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