bytedance / FermiNet_with_ECP
An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.
☆15Updated last year
Alternatives and similar repositories for FermiNet_with_ECP:
Users that are interested in FermiNet_with_ECP are comparing it to the libraries listed below
- ☆75Updated 2 weeks ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 2 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆36Updated last year
- An example to implement PBC SCF☆14Updated 6 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago
- PySCF with auto-differentiation☆79Updated 3 weeks ago
- Quantum Chemistry Course @ BNU2021☆22Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this week
- Quantum dynamics package based on tensor network states☆60Updated last month
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆31Updated this week
- MPI parallelization for PySCF☆34Updated 6 months ago
- A library combining solid quantum Monte Carlo and neural network.☆41Updated 4 months ago
- ☆30Updated last year
- ☆50Updated 3 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated 7 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated last week
- ☆58Updated 3 weeks ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated last month
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Coupled-cluster package written in Python.☆39Updated this week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 11 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- a python package for reduced density matrix techniques☆16Updated 4 years ago
- A library of density matrix embedding theory (DMET).☆36Updated 3 months ago
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆57Updated 9 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated last year
- A fully autodifferentiable and variational HF☆41Updated 4 years ago