Arbitrary order exchange-correlation functional derivatives using JAX.
☆22Jul 12, 2020Updated 5 years ago
Alternatives and similar repositories for xcauto
Users that are interested in xcauto are comparing it to the libraries listed below
Sorting:
- Numerical integration grid for molecules.☆50Feb 3, 2026Updated last month
- 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
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Python implementation of electronic structure theories for simulating spectroscopic properties☆21Updated this week
- 18.A01: Seminar in Numerical Computing☆18Oct 31, 2018Updated 7 years ago
- WuLiXueBao magazine article - automatic differentiation.☆15Feb 3, 2022Updated 4 years ago
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 2 weeks 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 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Initial attempts at a package for defining many body systems in both quantum and statistical physics☆13May 31, 2021Updated 4 years ago
- Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.☆16Jun 17, 2023Updated 2 years ago
- ☆19Oct 3, 2021Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 4 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- A Python package for wave function-based quantum embedding☆39Mar 14, 2026Updated last week
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆22Aug 12, 2025Updated 7 months ago
- Automatic equation of motion coupled cluster generator☆17Jul 29, 2023Updated 2 years ago
- QuAcK: a software for emerging quantum electronic structure methods☆30Mar 13, 2026Updated last week
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Convert Yao circuit to OMEinsum (tensor network) contraction.☆14Aug 11, 2024Updated last year
- Easy interoperability with Automatic Differentiation libraries through NumPy interface to Firedrake and FEniCS☆15Nov 12, 2023Updated 2 years ago
- Apply DMRG to continuous systems☆12Nov 28, 2021Updated 4 years ago
- gammcor code☆11Mar 10, 2026Updated last week
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated last month
- A differentiable parametrization of a group of unitary matrices.☆14May 13, 2021Updated 4 years ago
- An example showing how to use jax to train resnet50 on multi-node multi-GPU☆20Jul 4, 2022Updated 3 years ago
- Tensor network contraction function for Julia.☆21Aug 27, 2021Updated 4 years ago
- MultiResolution Chemistry☆40Updated this week
- An implementation of ZX-calculus in Julia☆53Dec 18, 2025Updated 3 months ago
- Differential Programming and Natural Evolutationary Strategies optimization algorithms for transport Majorana Zero Modes.☆14Nov 27, 2020Updated 5 years ago
- ☆19Sep 15, 2021Updated 4 years ago
- A Julia package for n-dimensional sparse tensors.☆27Dec 6, 2021Updated 4 years ago
- Dyson equation solvers for Green's function methods☆12Feb 25, 2026Updated 3 weeks ago
- A tool for weighted model counting through tensor network contraction☆22Nov 13, 2021Updated 4 years ago