Bulletin of the American Physical Society

APS March Meeting 2012

Volume 57, Number 1

Monday–Friday, February 27–March 2 2012; Boston, Massachusetts

Session Index

Session T7: Focus Session: Computational Design of Materials: Electronic Structure Methods for Materials - Faster and More Accurate	Show Abstracts
Sponsoring Units: DCOMP DMP Chair: Vanessa Ortiz, Columbia University Room: 207

Wednesday, February 29, 2012 2:30PM - 2:42PM		T7.00001: How accurate is Density Functional Theory in Predicting Reaction Energies Relevant to Phase Stability? Geoffroy Hautier, Shyue Ping Ong, Anubhav Jain, Charles J. Moore, Gerbrand Ceder Preview Abstract
Wednesday, February 29, 2012 2:42PM - 2:54PM		T7.00002: Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation:Fitted elemental-phase Reference Energies (FERE) Vladan Stevanovic, Xiuwen Zhang, Stephan Lany, Alex Zunger Preview Abstract
Wednesday, February 29, 2012 2:54PM - 3:06PM		T7.00003: Correction to DFT Interaction Energies by an Empirical Dispersion Term Valid for a Range of Intermolecular Distances Christos Deligkaris, Jorge H. Rodriguez Preview Abstract
Wednesday, February 29, 2012 3:06PM - 3:18PM		T7.00004: Accurate predictions of biomolecular interactions using density functional theory based semi-empirical alchemical derivatives in chemical compound space Anatole von Lilienfeld Preview Abstract
Wednesday, February 29, 2012 3:18PM - 3:30PM		T7.00005: Preliminary results in data mining for materials Da Gao, Yousef Saad, James Chelikowsky Preview Abstract
Wednesday, February 29, 2012 3:30PM - 3:42PM		T7.00006: Expediting Solutions for the Electronic Structure of Large Systems: A Spectrum Slicing Algorithm Grady Schofield, James Chelikowsky, Yousef Saad Preview Abstract
Wednesday, February 29, 2012 3:42PM - 3:54PM		T7.00007: Density Functional Theory using Multiresolution Analysis with MADNESS Scott Thornton, Robert Harrison Preview Abstract
Wednesday, February 29, 2012 3:54PM - 4:06PM		T7.00008: GPU speedup of the plane wave pseudopotential density functional theory calculations Lin-Wang Wang, Weile JIa, Zongyan Cao, Long Wang, Xuebin Chi, Weiguo Gao Preview Abstract
Wednesday, February 29, 2012 4:06PM - 4:18PM		T7.00009: Linear-scaling DFT+U applied to hole localization and Friedel oscillations in very dilute (Ga,Mn)As Arash Mostofi, David O'Regan, Nicholas Hine, Michael Payne Preview Abstract
Wednesday, February 29, 2012 4:18PM - 4:30PM		T7.00010: G0W0 implementation using Lanczos algorithm and Sternheimer equation Jonathan Laflamme Janssen, Nicolas Berube, Gabriel Antonius, Michel Cote Preview Abstract
Wednesday, February 29, 2012 4:30PM - 4:42PM		T7.00011: Dynamical Cluster Approximation: Cluster Extension of CPA for Disordered System Chinedu Ekuma, Wei Ku, Tom Berlijn, Juana Moreno, Mark Jarrell Preview Abstract
Wednesday, February 29, 2012 4:42PM - 4:54PM		T7.00012: Analyzing electron-electron correlations at nanoscale: a DFT+DMFT code for nanosystems Volodymyr Turkowski, Alamgir Kabir, Talat S. Rahman Preview Abstract
Wednesday, February 29, 2012 4:54PM - 5:06PM		T7.00013: Using Machine Learning to Accelerate Complex Atomic Structure Elucidation William Brouwer, Lazaro Calderin, Jorge Sofo Preview Abstract

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Bulletin of the American Physical Society

APS March Meeting 2012

Volume 57, Number 1

Monday–Friday, February 27–March 2 2012; Boston, Massachusetts

Session Index

Session T7: Focus Session: Computational Design of Materials: Electronic Structure Methods for Materials - Faster and More Accurate

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