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).ESTEST project
The ESTEST project aims at developing a framework for the automatic verification and validation of electronic structure programs. It allows users of electronic structure codes to archive and compare results obtained with various electronic structure programs (Abinit, Quantum Espresso, Qbox, Exciting and Siesta). ESTEST is available at http://estest.ucdavis.edu. A paper describing ESTEST has appeared in Computational Science and Discovery, available at http://iopscience.iop.org/1749-4699/3/1/015004. A more recent paper describing the distributed network features of ESTEST has appeared in Computer Physics Communications, available at http://dx.doi.org/10.1016/j.cpc.2012.03.016.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
[New: Qbox is now available for the MacOSX platform]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 1.52.3 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.
