LLNL / qballLinks
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
☆45Updated last year
Alternatives and similar repositories for qball
Users that are interested in qball 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…☆54Updated this week
- Developer repository for the LATTE code☆46Updated 2 months ago
- This is a mirror. Please check our main website on gitlab.☆29Updated last week
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 4 years ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆14Updated last week
- The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable plat…☆65Updated 2 weeks ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated this week
- Open Source Exascale Quantum Chemistry Software☆28Updated last month
- JDFTx: software for joint density functional theory☆96Updated this week
- Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations☆82Updated 11 months ago
- Python framework for generating and validating pseudo potentials☆49Updated 2 years ago
- A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.☆55Updated 2 weeks ago
- PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.☆26Updated 2 weeks ago
- Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters☆44Updated 2 weeks ago
- ASE density-functional tight-binding calculator☆68Updated 10 months ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆46Updated 2 years ago
- Qbox public repository☆37Updated 7 months ago
- A poor man's density functional theory program☆14Updated 2 weeks ago
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated last year
- Library for Green’s function based electronic structure theory calculations☆28Updated last month
- An API for the Polarizable Continuum Model☆36Updated 2 years ago
- LSMS is a code for scalable first principles calculations of materials using multiple scattering theory.☆28Updated 2 weeks ago
- Library of exchange-correlation functionals for density-functional theory. Please note that this is a mirror of https://gitlab.com/libxc/…☆54Updated 2 years ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆91Updated last week
- Atomistic Manipulation Toolkit☆36Updated 3 months ago
- The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials☆24Updated last month
- A wrapper for many computational codes of thermal conductivity☆27Updated 3 years ago
- A Python library to calculate elastic properties of materials.☆59Updated 4 months ago
- A lightweight, object-oriented C++ library that contains a general framework for creating custom kinetic Monte Carlo simulation software …☆22Updated 5 years ago
- MultiResolution Chemistry☆38Updated last week