Bulletin of the American Physical Society
APS March Meeting 2014
Volume 59, Number 1
Monday–Friday, March 3–7, 2014; Denver, Colorado
Session D27: Focus Session: High Performance Computing in Density Functional Theory
2:30 PM–5:30 PM,
Monday, March 3, 2014
Sponsoring Units: DCOMP DCP
Chair: Aldo Romero, West Virginia University
Abstract ID: BAPS.2014.MAR.D27.1
Abstract: D27.00001 : Accuracy, Speed, Scalability: the Challenges of Large-Scale DFT Simulations*
2:30 PM–3:06 PM
Preview Abstract Abstract
(University of California Davis)
First-Principles Molecular Dynamics (FPMD) simulations based on Density Functional Theory (DFT) have become popular in investigations of electronic and structural properties of liquids and solids. The current upsurge in available computing resources enables simulations of larger and more complex systems, such as solvated ions or defects in crystalline solids. The high cost of FPMD simulations however still strongly limits the size of feasible simulations, in particular when using hybrid-DFT approximations. In addition, the simulation times needed to extract statistically meaningful quantities also grows with system size, which puts a premium on scalable implementations. We discuss recent research in the design and implementation of scalable FPMD algorithms, with emphasis on controlled-accuracy approximations and accurate hybrid-DFT molecular dynamics simulations, using examples of applications to materials science and chemistry.
*Work supported by DOE-BES under grant DE-SC0008938.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2014.MAR.D27.1
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