NLESC-JCER / QMCTorchLinks
Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
☆28Updated 3 months ago
Alternatives and similar repositories for QMCTorch
Users that are interested in QMCTorch are comparing it to the libraries listed below
Sorting:
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆70Updated last year
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆103Updated last year
- PySCF with auto-differentiation☆84Updated last week
- Python library for real space quantum Monte Carlo☆92Updated last month
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆40Updated 3 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- QMCPACK Users Workshop 2019☆13Updated 6 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- Files for QMC Workshop 2021☆57Updated 3 years ago
- A library combining solid quantum Monte Carlo and neural network.☆43Updated 8 months ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆32Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated last month
- ☆55Updated 11 months ago
- Mathematical Introduction to Electronic Structure Theory☆47Updated 6 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆37Updated 2 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated last week
- MPI parallelization for PySCF☆34Updated 9 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated 2 weeks ago
- ipie stands for Intelligent Python-based Imaginary-time Evolution with a focus on simplicity and speed.☆57Updated 2 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆70Updated last month
- A library of density matrix embedding theory (DMET).☆36Updated 7 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- pyblock3: an efficient python block-sparse tensor library☆28Updated 2 weeks ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆30Updated 2 years ago
- Calculate observables from neural network-based VMC (NN-VMC).☆15Updated 4 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated last week
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago