dftlibs / xcautoLinks
Arbitrary order exchange-correlation functional derivatives using JAX.
☆22Updated 5 years ago
Alternatives and similar repositories for xcauto
Users that are interested in xcauto are comparing it to the libraries listed below
Sorting:
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 2 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆37Updated 2 years ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Cornell-Holland Ab-initio Materials Package☆16Updated 11 months ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆19Updated last month
- Package to handle integrals over Gaussian-type atomic orbitals.☆29Updated last month
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆30Updated 2 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆20Updated last year
- A library of density matrix embedding theory (DMET).☆36Updated 6 months ago
- An MPO-based DMRG code for Quantum Chemistry☆12Updated 7 years ago
- A Python package for wave function-based quantum embedding☆34Updated last week
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated 2 months ago
- Tensor Framework for Cyclic Symmetry☆17Updated 2 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated 2 weeks ago
- Reference implementation of GW☆13Updated 6 years ago
- pyblock3: an efficient python block-sparse tensor library☆28Updated last year
- Molecular integrals over Gaussian basis functions using sympy.☆15Updated 10 months ago
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆57Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated 3 weeks ago
- Automatic equation of motion coupled cluster generator☆16Updated 2 years ago
- QMCPACK Users Workshop 2019☆13Updated 6 years ago
- Donostia Natural Orbital Functional Software☆20Updated 8 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated this week
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆15Updated 2 years ago
- ☆11Updated 11 months ago
- davidson iterative diagonalizer☆12Updated 4 years ago
- A library combining solid quantum Monte Carlo and neural network.☆42Updated 7 months ago
- Correlation consistent Gaussian basis sets for solids☆23Updated 2 months ago
- Software package to handle the many-fermionic operator☆15Updated 12 years ago