JFurness1 / AtomicOrbitalsLinks
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
☆21Updated 2 months ago
Alternatives and similar repositories for AtomicOrbitals
Users that are interested in AtomicOrbitals are comparing it to the libraries listed below
Sorting:
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated 6 months ago
- PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory☆16Updated 2 years ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆34Updated last week
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆38Updated this week
- Program for simulating time evolution in quantum systems using the MCTDHF method.☆17Updated 8 years ago
- State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI☆13Updated last month
- Draft for my book about implementing density functional theory☆20Updated 8 months ago
- davidson iterative diagonalizer☆12Updated 4 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 4 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆33Updated last month
- soliDMFT allows to perform charge self-consistent DFT+DMFT calculations by utilizing the triqs library and VASP.☆15Updated 3 years ago
- Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaro…☆32Updated 5 months ago
- Reference implementation of GW☆13Updated 6 years ago
- Electronic structure code using G0W0 and GW0 calculations for realistic materials☆11Updated 5 years ago
- Correlation consistent Gaussian basis sets for solids☆24Updated 6 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆26Updated last week
- Machine-learning quantum mechanics☆10Updated 5 years ago
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Updated last month
- An MPO-based DMRG code for Quantum Chemistry☆13Updated 7 years ago
- SeQuant: second quantization toolkit☆16Updated 3 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- Julia Bindings for Atomic Simulation Environment☆38Updated 5 years ago
- Density matrix embedding theory for periodic systems☆18Updated 4 years ago
- Donostia Natural Orbital Functional Software☆21Updated last month
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- In-Class/Active-Learning Exercises for Quantum Chemistry☆17Updated 7 years ago
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Updated 5 years ago