RMGDFT / rmgdftLinks
RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
☆55Updated this week
Alternatives and similar repositories for rmgdft
Users that are interested in rmgdft are comparing it to the libraries listed below
Sorting:
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆84Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Many-body dispersion library☆57Updated last month
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 weeks ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated 2 weeks ago
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆41Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆68Updated 11 months ago
- MultiResolution Chemistry☆39Updated last week
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆73Updated 5 months ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated last month
- TREX I/O library☆62Updated this week
- Library first implementation of the D3 dispersion correction☆76Updated 4 months ago
- Python-based plane wave density functional theory code for educational purposes☆33Updated 9 months ago
- Developer repository for the LATTE code☆46Updated 2 months ago
- Simulation Package for Ab-initio Real-space Calculations☆94Updated 3 weeks ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆54Updated last month
- Python framework for generating and validating pseudo potentials☆50Updated 2 years ago
- A poor man's density functional theory program☆14Updated last month
- JDFTx: software for joint density functional theory☆98Updated 2 weeks ago
- ☆60Updated 5 months ago
- QE-GIPAW for Quantum-Espresso (official repository)☆39Updated 3 months ago
- C++ and Python library for Polarizable Embedding☆22Updated last week
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆55Updated last week
- Fermi surface generation, analysis and visualisation.☆97Updated 3 weeks ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆97Updated 3 months ago
- Massively parallel vibrational mode calculator.☆23Updated last year
- pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LA…☆71Updated 7 months ago
- Quantum Monte Carlo package, TurboRVB☆31Updated last month
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆43Updated last month