forked from qboxcode/qbox-public
-
Notifications
You must be signed in to change notification settings - Fork 0
Qbox public repository
License
mgovoni-devel/qbox-public
Folders and files
Name | Name | Last commit message | Last commit date | |
---|---|---|---|---|
Repository files navigation
Qbox First-Principles Molecular Dynamics ======================================== Qbox is a C++/MPI/OpenMP implementation of First-Principles Molecular Dynamics. It implements electronic structure calculations within the framework of Density Functional Theory, using a plane-wave basis set and norm-conserving pseudopotentials. For documentation, examples and installation instructions see http://qboxcode.org Qbox is developed in the Gygi group at the University of California Davis. Qbox is distributed under the terms of the GNU General Public License as published by the Free Software Foundation, either version 2 of the License, or (at your option) any later version. See the file COPYING in the root directory of this distribution or <http://www.gnu.org/licenses/>. Qbox was written by Francois Gygi. Ivan Duchemin developed the Hartree-Fock exchange implementation and the client-server interface. Jun Wu developed the implementation of van der Waals density functionals. Quan (Andy) Wan implemented the FFTW3 interface. William Dawson contributed to the implementation of Hartree-Fock exchange. Martin Schlipf implemented Optimized Norm-Conserving Vanderbilt potentials. Martin Schlipf implemented the HSE hybrid density functional Quan (Andy) Wan implemented the electric field. Ma He contributed to the implementation of the response functionality. Michael LaCount implemented the SCAN meta-GGA density functional. Jiawei Zhan contributed multiple fixes of the RSH functional.
About
Qbox public repository
Resources
License
Stars
Watchers
Forks
Packages 0
No packages published
Languages
- C++ 94.2%
- Python 2.5%
- Makefile 1.4%
- Shell 1.1%
- Assembly 0.3%
- C 0.3%
- Other 0.2%