https://github.com/llnl/qball

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.
https://github.com/llnl/qball

c-plus-plus cpp dft molecular-dynamics mpi qbox simulation tddft

Last synced: 2 months ago
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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.

• Host: GitHub
• URL: https://github.com/llnl/qball
• Owner: LLNL
• License: gpl-3.0
• Created: 2016-06-28T23:32:31.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2024-02-16T00:23:11.000Z (11 months ago)
• Last Synced: 2024-06-15T00:02:31.745Z (7 months ago)
• Topics: c-plus-plus, cpp, dft, molecular-dynamics, mpi, qbox, simulation, tddft
• Language: C++
• Homepage:
• Size: 95.7 MB
• Stars: 45
• Watchers: 18
• Forks: 22
• Open Issues: 20
• Metadata Files:
  • Readme: README
  • Changelog: ChangeLog
  • License: COPYING

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README