Qbox home pageWelcome 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
[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.
DocumentationSee online documentation.
The design of Qbox is discussed in the following architecture paper (IBM J. Res. Dev.