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
[2019-03-24] Version 1.66.3 is available. This release includes improved atomic charge parameters and self-consistent iteration parameters leading to faster initial ground state calculations. Recent features include the calculation of polarizability in constant or arbitrary external fields, 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, 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.