Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session E02: Developments of DFT from Quantum to Statistical Mechanics (III)
8:00 AM–11:00 AM,
Tuesday, March 6, 2018
LACC
Room: 150B
Sponsoring
Units:
DCP DCOMP
Chair: Michael Payne, Univ of Cambridge
Abstract ID: BAPS.2018.MAR.E02.4
Abstract: E02.00004 : Benchmark of computationally efficient self-interaction corrections using Fermi orbitals (FO-SIC) in DFT.*
9:00 AM–9:12 AM
Presenter:
Fredy Aquino
(Chemical & Environmental Engineering, University of California, Riverside)
Authors:
Fredy Aquino
(Chemical & Environmental Engineering, University of California, Riverside)
Bryan Wong
(Chemical & Environmental Engineering, University of California, Riverside)
Appealing features of FO-SIC include: i) avoidance of the explicit solution of expensive N^2 localization equations by replacing it
with a minimization problem that involves 3N equations; ii) utilization of a unitary invariant transformation
which is also size-extensive. We will show that the LDA(FOSIC)-PW91 approach improves the prediction of atomization energies and
ionization potentials on a set of small molecules. Finally, we will compare side-by-side the performance of
different SIC implementations on the prediction of total energies for atoms ranging from H to Ar.
*Department of Energy
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.E02.4
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