Qbox home page

Welcome to qboxcode.org, home of the Qbox first-principles molecular dynamics code.

Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers.

Qbox is now available on the GitLab server

It is also available on github at https://github.com/qboxcode

[2018-09-12] Version 1.66.2 is available. This release includes the calculation of polarizability in constant or arbitrary external fields. Recent features include range-separated and HSE hybrid functionals and the BHandHLYP functional, the implementation of the B3LYP functional for spin-polarized systems, calculations of the partial charge/spin in atom-centered spheres, use of the Harris-Foulkes functional for the evaluation of the energy during scf iterations, and the option to execute arbitrary commands at regular intervals during MD simulations. Recent features also include simulations in the presence of a constant finite electric field. Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials were enabled in version 1.62.3.

The SG15 collection of ONCV pseudopotentials is available at http://www.quantum-simulation.org. The SG15 potentials were optimized to reproduce all-electron calculations with high accuracy. The potentials are described in M. Schlipf and F. Gygi, Comput. Phys. Comm. 196, 36-44 (2015) http://dx.doi.org/10.1016/j.cpc.2015.05.011.


See online documentation.
The design of Qbox is discussed in the following architecture paper (IBM J. Res. Dev. 52 p.137 (2008)).

Building Qbox

build instructions.

Qbox tools

A set of tools is available for post-processing and visualization of Qbox output.

Qbox output format

Qbox output conforms to the XML Schema described at http://www.quantum-simulation.org. This format is supported by the NOMAD repository https://repository.nomad-coe.eu

Qbox forum

A forum dedicated to questions regarding Qbox installation and use is available at http://fpmd.ucdavis.edu/forum.


Qbox is developed at the University of California Davis. Development is currently supported by a collaboration with the DOE Midwest Integrated Center for Computational Materials. Previous support was provided by the U.S. Department of Energy, Office of Basic Energy Sciences under grant DE-SC0008938.