GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
☆46Updated this week
Alternatives and similar repositories for GauXC
Users that are interested in GauXC are comparing it to the libraries listed below
Sorting:
- ☆25Nov 5, 2025Updated 3 months ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 3 weeks ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jan 20, 2026Updated last month
- A modern C++ library for high-performance configuration interaction methods☆19Feb 3, 2026Updated 3 weeks ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 3 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Tensor Algebra for many-body methods☆19Feb 3, 2026Updated 3 weeks ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 2 years ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- Library for local orbital scaling correction (LOSC).☆18Jul 4, 2024Updated last year
- Donostia Natural Orbital Functional Software☆24Feb 9, 2026Updated 2 weeks ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆49Apr 29, 2025Updated 9 months ago
- TREX I/O library☆64Feb 10, 2026Updated 2 weeks ago
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated 8 months ago
- MultiResolution Chemistry☆40Updated this week
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated 3 weeks ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Updated this week
- A simple cube file viewer based on pythreejs☆25Sep 4, 2023Updated 2 years ago
- GPU-accelerated coupled cluster with density fitting☆18Jun 26, 2018Updated 7 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- ☆66Jun 15, 2025Updated 8 months ago
- Modular computation tool chain library☆21Feb 5, 2026Updated 3 weeks ago
- MRH's research code☆26Updated this week
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆261Updated this week
- Quantum Package : a programming environment for wave function methods☆78Updated this week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Open Source Exascale Quantum Chemistry Software☆30Feb 3, 2026Updated 3 weeks ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- ☆60Jun 30, 2025Updated 7 months ago
- Main repository for the CP-PAW code☆11Nov 4, 2025Updated 3 months ago
- Ab Initio Energies☆10Nov 22, 2025Updated 3 months ago
- ☆16Jul 20, 2025Updated 7 months ago
- ☆10Sep 27, 2024Updated last year
- Multi-collinear functional☆10Feb 12, 2026Updated 2 weeks ago
- Many-body dispersion library☆59Oct 31, 2025Updated 3 months ago
- A Python package for wave function-based quantum embedding☆39Feb 17, 2026Updated last week
- Simulation Package for Ab-initio Real-space Calculations☆94Dec 3, 2025Updated 2 months ago