ebylaska / PWDFT
Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software
☆15Updated last week
Alternatives and similar repositories for PWDFT:
Users that are interested in PWDFT are comparing it to the libraries listed below
- Library for local orbital scaling correction (LOSC).☆16Updated 7 months ago
- Open Source Exascale Computational Chemistry Software☆25Updated 3 weeks ago
- optking: A molecular geometry optimization program☆23Updated this week
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆18Updated this week
- MultiResolution Chemistry☆31Updated 2 weeks ago
- A poor man's density functional theory program☆13Updated 3 months ago
- Cornell-Holland Ab-initio Materials Package☆15Updated 6 months ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Code generator for simint vectorized integrals☆28Updated last year
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated last week
- n2v: Density-to-potential Inversion Suite☆22Updated 2 years ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆19Updated 2 weeks ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 3 years ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆30Updated 5 months ago
- Pythonic electronic structure theory.☆14Updated last week
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆16Updated 2 years ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆10Updated 3 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆21Updated 2 months ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆41Updated 2 months ago
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Updated 3 months ago
- Hartree-Fock Python☆17Updated 2 years ago
- A modern C++ library for high-performance configuration interaction methods☆16Updated 2 months ago
- An open-source library for reduced-density matrix-based analysis and computation☆19Updated last year
- Python-based Fermi-Löwdin orbital self-interaction-correction☆22Updated 2 years ago
- A very simple quantum chemistry program☆9Updated 6 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 8 months ago
- Program for Molecular Fock Dirac calculations☆12Updated 4 years ago
- PRinceton Orbital-Free Electronic Structure Software☆28Updated 4 years ago
- Library for Green’s function based electronic structure theory calculations☆23Updated this week