Electronic Structure Laboratory
Welcome to eslab.ucdavis.edu. Our research focuses on the development of numerical algorithms and high-performance software for electronic structure computations and First-Principles Molecular Dynamics (FPMD) simulations.NSF Petascale FPMD project
We develop high-performance scalable implementations of First-Principles Molecular Dynamics (FPMD) for applications on petascale computers. This project is supported by NSF through a Peta-apps proposal, and is pursued in collaboration with Prof. Z. Bai (Computer Science, UC Davis), Prof. K.-L. Ma (Computer Science, UC Davis) and Prof. G. Galli (Chemistry, UC Davis).FPMD reference data project
A collection of reference results has been started at http://fpmd.ucdavis.edu/reference/index.htm. This collection provides results of first-principles electronic structure calculations performed using different codes to solve the same problem.Pseudopotential repository project
A pseudopotential repository is available at http://fpmd.ucdavis.edu/potentials/index.htm. The repository contains potentials generated using the method of Hamann, Schluter and Chiang, modified by Vanderbilt, for LDA and PBE exchange-correlation functionals. Potentials translated from the UPF format used in the Quantum Espresso package are also included to facilitate validation and verification.Qbox project
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.Release 1.50.1 is available, featuring a new client-server interface and a Jacobi-Davidson Kohn-Sham solver.
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/L, Cray XT-4, Cray XT-5, Sun Constellation, and a variety of Linux/Intel clusters. It is currently used in projects involving high-pressure 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 a recent architecture paper.
