Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
☆28Jan 20, 2026Updated 3 months ago
Alternatives and similar repositories for ExchCXX
Users that are interested in ExchCXX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆48Apr 16, 2026Updated last week
- ☆25Nov 5, 2025Updated 5 months ago
- Reusable DFT Grids for the Masses☆19Feb 6, 2026Updated 2 months ago
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 7 months ago
- A modern C++ library for high-performance configuration interaction methods☆20Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Reference implementation of GW☆13Jul 22, 2019Updated 6 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- A library for using machine-learned exchange-correlation functionals for density-functional theory☆21Sep 18, 2021Updated 4 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆25Nov 7, 2025Updated 5 months ago
- Many-body dispersion library☆61Oct 31, 2025Updated 5 months ago
- JIT-compiled GPU kernels for quantum chemistry☆32Jan 30, 2026Updated 3 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- Fast continuum solvation based on domain decomposition☆28Apr 10, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- MultiResolution Chemistry☆43Apr 22, 2026Updated last week
- Massively parallel software for quantum chemistry calculations☆18May 9, 2022Updated 3 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆32Updated this week
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- ☆67Jun 15, 2025Updated 10 months ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 2 months ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆204Updated this week
- ☆17Apr 10, 2026Updated 2 weeks ago
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆260Updated this week
- Equilibrium ED solver for finite fermionic models that can compute Keldysh Green's functions☆15Jan 4, 2026Updated 3 months ago
- Finite Element Solvers for Atomic Structure Calculations☆11Apr 10, 2026Updated 2 weeks ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 6 months ago
- A high-performance matrix product state(MPS) algorithms library based on GraceQ/tensor☆19May 20, 2022Updated 3 years ago
- MOHA: MOlecular HAmiltonian☆15Sep 8, 2023Updated 2 years ago
- Electric field lines and equipotentials using Runge-Kutta methods, including adaptive ones☆27Dec 29, 2025Updated 4 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆49Jul 24, 2024Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A plugin to use Nvidia GPU in PySCF package☆300Updated this week
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆46Mar 23, 2026Updated last month
- Realtime Extensions to PySCF (TDDFT etc.)☆11Sep 11, 2017Updated 8 years ago
- EigenKernel - a package of hybrid parallel solvers for eigenvalue problems☆15Jul 11, 2021Updated 4 years ago
- EPOCH Input System Version 2☆10Jun 5, 2020Updated 5 years ago
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last week
- Multi-collinear functional☆10Feb 12, 2026Updated 2 months ago