Gygi Research Group at UC DavisWelcome to the Electronic Structure Laboratory at the University of California Davis. Our research focuses on the development of numerical algorithms and high-performance software for electronic structure computations and First-Principles Molecular Dynamics (FPMD) simulations.
News[2015-11-11] Qbox 1.62.5 is available, featuring the option to add an applied electric field, enabling simulation in the presence of a finite field and calculations of polarizabilities. See detailed release notes at http://qboxcode.org. Version 1.62.3 includes Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials. See the Qbox home page and the Qbox source repository. The SG15 table of ONCV pseudopotentials is available at www.quantum-simulation.org, and a full description is given in:
M. Schlipf and F. Gygi, Comput. Phys. Comm. 196, 36-44 (2015). http://dx.doi.org/10.1016/j.cpc.2015.05.011.
High-Performance First-Principles Molecular DynamicsIn order to enable large and accurate simulations of materials properties, we are developing new scalable algorithms for First-Principles Molecular Dynamics (FPMD). Our goal is to efficiently use the power of the largest supercomputers available today to extend the range of applications of FPMD. We develop advanced simulation features such as on-the-fly computation of spectroscopic data and coupling of FPMD simulations with efficient statistical sampling algorithms. Code development is carried out using C++/MPI/OpenMP and targets platforms such as Cray XT4, Cray XE6, IBM BlueGene/P and BlueGene/Q. This project is supported by the US Department of Energy Office of Basic Energy Sciences through grant DE-SC0008938 and is pursued in collaboration with Prof. G. Galli (UChicago) and Dr. E. Schwegler (Quantum Simulations Group, Lawrence Livermore National Laboratory).
Qbox projectNew: Version 1.62.5 is available.
We develop and support Qbox, a C++/MPI implementation of FPMD for massively parallel computers. Qbox is available in source form under a GPL license. See the Qbox home page.
Qbox latest features includes an implementation of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials and the option to include an applied electric field.
Qbox implements the plane-wave, pseudopotential electronic structure method and was designed for scalability on thousands of processors. It has been ported to large parallel platforms, including BlueGene/P, BlueGene/Q, Cray XT-5, Cray XE-6, and a variety of Linux/Intel clusters. It is currently used in projects involving simulations of liquids, semiconductor nanostructures, and materials science. Qbox achieved a performance of 207 TFlops on the BlueGene/L computer. The paper Large-Scale Electronic Structure Calculations of High-Z Metals on the BlueGene/L Platform was awarded the 2006 ACM/IEEE Gordon Bell Prize for Peak Performance. The design of Qbox is described in the following architecture paper.