Arbitrary order exchange-correlation functional derivatives using JAX.
☆22Jul 12, 2020Updated 6 years ago
Alternatives and similar repositories for xcauto
Users that are interested in xcauto are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Numerical integration grid for molecules.☆51Apr 14, 2026Updated 3 months ago
- XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives☆61Nov 30, 2022Updated 3 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Notas propias para el cursos de introducción a la computación cuántica.☆12Dec 23, 2022Updated 3 years 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.
- 18.A01: Seminar in Numerical Computing☆18Oct 31, 2018Updated 7 years ago
- Donostia Natural Orbital Functional Software☆27May 18, 2026Updated 2 months ago
- WuLiXueBao magazine article - automatic differentiation.☆15Feb 3, 2022Updated 4 years ago
- Ab-initio simulation of interacting fermions with equivariant normalizing flow.☆34Oct 23, 2022Updated 3 years ago
- fermionic Projected Entangled Pairs States (fPEPS)☆16Oct 25, 2018Updated 7 years ago
- A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions☆15Nov 16, 2017Updated 8 years ago
- Demos for the 2022 Many Electron Collaboration Workshop on PySCF☆12Jun 21, 2022Updated 4 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- Initial attempts at a package for defining many body systems in both quantum and statistical physics☆13May 31, 2021Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Python implementation of electronic structure theories for simulating spectroscopic properties☆25Updated this week
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- A Python package for wave function-based quantum embedding☆45Updated this week
- ☆19Oct 3, 2021Updated 4 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 3 years ago
- Easy interoperability with Automatic Differentiation libraries through NumPy interface to Firedrake and FEniCS☆15Nov 12, 2023Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆34Jul 23, 2026Updated 2 weeks ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.☆16Jun 17, 2023Updated 3 years ago
- Convert Yao circuit to OMEinsum (tensor network) contraction.☆15Aug 11, 2024Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆22Updated this week
- Differential Programming and Natural Evolutationary Strategies optimization algorithms for transport Majorana Zero Modes.☆14Nov 27, 2020Updated 5 years ago
- Apply DMRG to continuous systems☆12Nov 28, 2021Updated 4 years ago
- gammcor code☆11Mar 10, 2026Updated 4 months ago
- Open Orbital Optimizer☆37Updated this week
- MultiResolution Chemistry☆44Jul 15, 2026Updated 3 weeks ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 5 months ago
- 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 differentiable parametrization of a group of unitary matrices.☆14May 13, 2021Updated 5 years ago
- An implementation of ZX-calculus in Julia☆56Dec 18, 2025Updated 7 months ago
- Tensor network contraction function for Julia.☆21Aug 27, 2021Updated 4 years ago
- An example showing how to use jax to train resnet50 on multi-node multi-GPU☆20Jul 4, 2022Updated 4 years ago
- A Julia package for n-dimensional sparse tensors.☆27Dec 6, 2021Updated 4 years ago
- ☆19Sep 15, 2021Updated 4 years ago
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated last month