jamesETsmith / 2022_simons_collab_pyscf_workshopLinks
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
☆10Updated 3 years ago
Alternatives and similar repositories for 2022_simons_collab_pyscf_workshop
Users that are interested in 2022_simons_collab_pyscf_workshop are comparing it to the libraries listed below
Sorting:
- 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
- Python implementation of electronic structure theories for simulating spectroscopic properties☆18Updated last week
- A Python package for wave function-based quantum embedding☆35Updated last week
- Pythonic electronic structure theory.☆19Updated 4 months ago
- Gold-Standard Chemical Database 138 (GSCDB138)☆23Updated this week
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 8 years ago
- Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids☆38Updated 2 years ago
- ☆35Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Machine-learning quantum mechanics☆10Updated 5 years ago
- ☆11Updated 7 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆22Updated last week
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- An example to implement PBC SCF☆14Updated 7 years ago
- Projectively-optimized geminal and "fancyCI" wavefunctions☆17Updated 3 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆18Updated 4 years ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis☆14Updated 4 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆21Updated last year
- A library of density matrix embedding theory (DMET).☆36Updated 8 months ago
- ☆30Updated 7 years ago
- Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation☆19Updated 2 weeks ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 10 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated 2 weeks ago
- Hartree-Fock Python☆19Updated 2 years ago
- Cornell-Holland Ab-initio Materials Package☆17Updated last year
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆12Updated this week