aspuru-guzik-group / DiffiQult
A fully autodifferentiable and variational HF
☆41Updated 4 years ago
Related projects: ⓘ
- Arbitrary order exchange-correlation functional derivatives using JAX.☆21Updated 4 years ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆37Updated 2 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆60Updated 3 weeks ago
- QMCPACK Users Workshop 2019☆13Updated 5 years ago
- C++ and Python library for Polarizable Embedding☆21Updated 3 weeks ago
- PySCF with auto-differentiation☆63Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆36Updated 3 weeks ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆23Updated 8 months ago
- Basis set optimization library for quantum chemistry☆32Updated 9 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆69Updated 2 years ago
- optking: A molecular geometry optimization program☆20Updated 3 weeks ago
- adcc: Seamlessly connect your program to ADC☆32Updated 3 weeks ago
- ☆12Updated 3 months ago
- ☆22Updated this week
- Implementation of a machine learned density functional☆33Updated 3 months ago
- ☆20Updated 5 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆106Updated 2 years ago
- MPI parallelization for PySCF☆33Updated 3 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆72Updated 7 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆24Updated last year
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆78Updated 3 months ago
- Cornell-Holland Ab-initio Materials Package☆15Updated last month
- ☆50Updated this week
- n2v: Density-to-potential Inversion Suite☆21Updated 2 years ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆26Updated 3 weeks ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆33Updated 5 years ago
- Materials used in a school on QMC methods☆26Updated 5 years ago
- interacting Dynamic Electrons Approach☆26Updated last month
- Coupled-cluster package written in Python.☆18Updated this week
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆42Updated 2 months ago