Session Index

Session A23: Density Functional Theory I

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Abstracts
Sponsoring Units: DCOMP
Chair: John Perdew, Tulane University
Room: C125-C126


Monday, March 15, 2010
8:00AM - 8:12AM

 A23.00001: Linear-Scaling Density-Functional Theory with Tens of Thousands of Atoms: Expanding the Scope and Scale of Calculations with ONETEP
A.A. Mostofi , N.D.M. Hine , P.D. Haynes

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Monday, March 15, 2010
8:12AM - 8:24AM

 A23.00002: Optimised local orbitals from linear-scaling density-functional theory calculations
Peter Haynes , Laura Ratcliff , Gareth Conduit , Philip Avraam , Mark Robinson

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Monday, March 15, 2010
8:24AM - 8:36AM

 A23.00003: Multidomain decomposition approach to large scale electronic structure calculations
Kalman Varga

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Monday, March 15, 2010
8:36AM - 8:48AM

 A23.00004: Acceleration of DFT calculations with dual parallel method
Hidekazu Tomono , Masaru Aoki , Kazuo Tsumuraya

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Monday, March 15, 2010
8:48AM - 9:00AM

 A23.00005: Bloch-state-based interpolation -- an efficient generalization of the Shirley approach to interpolating electronic structure
David Prendergast , Steven G. Louie

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Monday, March 15, 2010
9:00AM - 9:12AM

 A23.00006: All-electron Hybrid Functional Treatment of Oxides using the FLAPW Method
Markus Betzinger , Martin Schlipf , Christoph Friedrich , Marjana Le\v{z}ai\'c , Stefan Bl\"ugel

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Monday, March 15, 2010
9:12AM - 9:24AM

 A23.00007: Gaussian-type orbitals in \emph{ab-initio} calculations for periodic systems: Solving the so-called ``linear-dependence'' problem with efficient dual space summation
Cristian Diaconu , Joachim Paier , Gustavo Scuseria

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Monday, March 15, 2010
9:24AM - 9:36AM

 A23.00008: PAW Calculations for Core Edge Specroscopy
Micah Prange , Weidong Luo , Sokrates Pantelides

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Monday, March 15, 2010
9:36AM - 9:48AM

 A23.00009: Exact conditions and scaling relations in finite temperature density functional theory
Stefano Pittalis , C. R. Proetto , A. Floris , A. Sanna , C. Bersier , E. K. U. Gross

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Monday, March 15, 2010
9:48AM - 10:00AM

 A23.00010: DFPT approach to the temperature dependence of electronic band energies
Paul Boulanger , Michel Cote , Xavier Gonze

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Monday, March 15, 2010
10:00AM - 10:12AM

 A23.00011: Functional minimization scheme for first-principles electronic structure calculations with bi-orthogonal interpolating wavelets
William Garber , Wei Ku , James Davenport , Dmitri Volja

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Monday, March 15, 2010
10:12AM - 10:24AM

 A23.00012: Electron-pair-density based approach to density functional theory
Markus Daene , Donald Nicholson

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Monday, March 15, 2010
10:24AM - 10:36AM

 A23.00013: Towards the calculation of experimental spectra using linear-scaling density-functional theory
Laura Ratcliff , Peter Haynes

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Monday, March 15, 2010
10:36AM - 10:48AM

 A23.00014: Transferability of Fragments in Partition Density Functional Theory
Yu Zhang , Adam Wasserman

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Monday, March 15, 2010
10:48AM - 11:00AM

 A23.00015: Subsystem functional for confinement physics
Feng Hao , Ann Mattsson , Rickard Armiento

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