ElectronicStructureLibrary / libxcLinks
Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/libxc.
☆53Updated 2 years ago
Alternatives and similar repositories for libxc
Users that are interested in libxc are comparing it to the libraries listed below
Sorting:
- Many-body dispersion library☆56Updated last year
- ASE density-functional tight-binding calculator☆67Updated 8 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 4 months ago
- Library first implementation of the D3 dispersion correction☆71Updated last month
- ☆59Updated 3 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆83Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆116Updated last month
- ☆39Updated 6 years ago
- JDFTx: software for joint density functional theory☆92Updated 2 weeks ago
- Simulation Package for Ab-initio Real-space Calculations☆91Updated last week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆50Updated this week
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 8 months ago
- Python-based plane wave density functional theory code for educational purposes☆31Updated 6 months ago
- ☆30Updated 5 years ago
- adcc: Seamlessly connect your program to ADC☆37Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆68Updated last year
- ☆47Updated last week
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆41Updated this week
- A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…☆63Updated last year
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆55Updated last week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 8 months ago
- ☆23Updated 2 months ago
- ☆52Updated last month
- Atomic interaction potentials based on artificial neural networks☆120Updated last month
- Analysis of quantum chemical interactions in molecules and solids.☆110Updated last week
- Gauge-including magnetically induced currents.☆31Updated last year
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆41Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆35Updated 2 months ago
- Atomistic Manipulation Toolkit☆36Updated last month
- Coupled-cluster package written in Python.☆46Updated 2 months ago