Jonas-Finkler / ewald-summationLinks
Efficient and easy to use fortran implementation of the Ewald summation method
☆15Updated 2 years ago
Alternatives and similar repositories for ewald-summation
Users that are interested in ewald-summation are comparing it to the libraries listed below
Sorting:
- 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
- Library first implementation of the D3 dispersion correction☆71Updated 3 weeks ago
- Atomistic Manipulation Toolkit☆36Updated 3 weeks ago
- A many-body extension of the FLARE code.☆36Updated 3 years ago
- Python-based plane wave density functional theory code for educational purposes☆31Updated 6 months ago
- ASE density-functional tight-binding calculator☆67Updated 7 months ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last month
- Many-body dispersion library☆56Updated 11 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- This is a mirror. Please check our main website on gitlab.☆28Updated this week
- python library for atomistic machine learning☆87Updated this week
- A scalable and versatile library to generate representations for atomic-scale learning☆82Updated last year
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆52Updated 2 months ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated last week
- Numerical integration grid for molecules.☆50Updated 3 weeks ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆45Updated 2 years ago
- optking: A molecular geometry optimization program☆23Updated 3 weeks ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆20Updated 4 years ago
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆71Updated 2 months ago
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆36Updated last week
- TREX I/O library☆60Updated last week
- AiiDA tutorials web site☆24Updated last year
- Simulation Package for Ab-initio Real-space Calculations☆89Updated 2 weeks ago
- Open Source Exascale Quantum Chemistry Software☆28Updated this week
- Developer repository for the LATTE code☆46Updated 5 months ago
- Computing representations for atomistic machine learning☆73Updated this week
- Code generator for simint vectorized integrals☆28Updated 2 years ago
- Hartree-Fock C++ code☆32Updated last year
- PRinceton Orbital-Free Electronic Structure Software☆30Updated 5 years ago