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).

Qbox project

New: Qbox is now available in source form under a GPL license. See the Qbox home page.
New: Release 1.44.0 is available.
New: a MacOS version of Qbox is available.
We currently support and develop Qbox, a C++/MPI implementation of FPMD for massively parallel computers. 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 a 64k-CPU BlueGene/L computer and various 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.

GP

The GP code (formerly known as JEEP) is a simple, easy to use, parallel FPMD implementation. It is used for research involving moderate-size simulations and for teaching electronic structure and simulation methods.

Web tools

We develop XML-based tools to facilitate web-based information exchange for FPMD simulations. Web tools are built to interface to the Qbox code and other post-processing tools, including visualization programs. They conform to the FPMD XML Schema specification ( http://www.quantum-simulation.org)

Algorithm research projects

We are developing specialized parallel linear algebra implementations to accelerate the most time-consuming steps of electronic structure computations. Our work builds on the ScaLAPACK parallel library. Applications include the calculation of Maximally Localized Wannier Functions (MLWFs) and their relation with algorithms for simultaneous approximate diagonalization of symmetric matrices, and the development of optimal extrapolation algorithms for Born-Oppenheimer FPMD.