QEF / benchmarksLinks
Benchmark calculations with Quantum Espresso
☆15Updated last year
Alternatives and similar repositories for benchmarks
Users that are interested in benchmarks are comparing it to the libraries listed below
Sorting:
- optking: A molecular geometry optimization program☆25Updated 3 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- A CUDA-implementation of linear-scaling quantum transport methods☆28Updated 2 years ago
- Real-time TDDFT for Quantum-Espresso☆24Updated 2 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated this week
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Python modules for electron–phonon models☆36Updated 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…☆54Updated last week
- High-Performance configuration patterns and recipes.☆45Updated 2 weeks ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated this week
- Compressive sensing lattice dynamics☆31Updated 9 months ago
- BerkeleyGW python☆32Updated 3 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Updated 6 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated 2 weeks ago
- interacting Dynamic Electrons Approach☆28Updated last month
- MPI parallelization for PySCF☆34Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated 3 weeks ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Updated last year
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 9 months ago
- Generate data file for lammps using force field and a POSCAR (VASP) like input file.☆18Updated 9 years ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- Python tools for Quantum ESPRESSO☆36Updated last month
- D3Q + thermal2☆26Updated last month
- WEST code☆27Updated 4 months ago
- Hartree-Fock Python☆20Updated 2 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆25Updated last year
- Open Source Exascale Quantum Chemistry Software☆28Updated last month
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆19Updated 4 years ago