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.E02.5
Abstract: E02.00005 : Ultra Long-Range Ab Initio Calculations*
9:12 AM–9:24 AM
Presenter:
Tristan Müller
(Max-Planck-Institute of Microstructure Physics)
Authors:
Tristan Müller
(Max-Planck-Institute of Microstructure Physics)
Sangeeta Sharma
(Max-Planck-Institute of Microstructure Physics)
Eberhard K Gross
(Max-Planck-Institute of Microstructure Physics)
John Dewhurst
(Max-Planck-Institute of Microstructure Physics)
a finer grid in reciprocal space around each k-point. This allows for ab-initio
calculations of ultra long-range modulations in the density which may involve millions
of unit cells but with an efficiency rivaling that of single unit cell.
Physical effects on the micron length scale, which nevertheless
depend on details of the electronic structure on nanometer length scales, can be
computed exactly within density functional theory. As a specific example, we apply our method
to a spatially varying field extending far beyond the length scale of a single unit cell.
*We would like to thank QUTIF-SPP 1840 for funding.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2018.MAR.E02.5
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