QEF / benchmarksLinks
Benchmark calculations with Quantum Espresso
☆14Updated 8 months ago
Alternatives and similar repositories for benchmarks
Users that are interested in benchmarks are comparing it to the libraries listed below
Sorting:
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆15Updated this week
- The public repository of the Chronus Quantum (ChronusQ) Software Package☆15Updated 2 months ago
- Hartree-Fock Python☆18Updated 2 years ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆19Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this week
- Real-time TDDFT for Quantum-Espresso☆24Updated last year
- An example to implement PBC SCF☆14Updated 6 years ago
- MPI parallelization for PySCF☆34Updated 7 months ago
- Python-based plane wave density functional theory code for educational purposes☆28Updated 2 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆28Updated 2 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 3 months ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 5 years ago
- ☆21Updated 2 months ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Python modules for electron–phonon models☆33Updated 2 weeks ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆48Updated 3 weeks ago
- Realtime Extensions to PySCF (TDDFT etc.)☆11Updated 7 years ago
- Open Source Exascale Computational Chemistry Software☆25Updated last month
- Repository for PseudopotentialLibrary.org website and database☆15Updated 11 months ago
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆42Updated 2 months ago
- A poor man's density functional theory program☆13Updated 7 months ago
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 3 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago