Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session V17: Matter in Extreme Environments: Warm Dense Matter
2:30 PM–5:18 PM,
Thursday, March 7, 2019
BCEC
Room: 156A
Sponsoring
Unit:
DCOMP
Chair: Paul Loubeyre, CEA de Bruyeres-le-Chatel
Abstract: V17.00002 : A Stochastic approach to thermal DFT
3:06 PM–3:18 PM
Presenter:
Yael Cytter
(Department of Chemistry, Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel)
Authors:
Yael Cytter
(Department of Chemistry, Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel)
Daniel Neuhauser
(Department of Chemistry and Biochemistry, University of California Los Angeles, USA)
Eran Rabani
(Department of Chemistry, University of California Berkeley and Lawrence Berkeley National Laboratory, USA)
Roi Baer
(Department of Chemistry, Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Israel)
I will introduce the convergence and errors involved in calculations of the canonical free energy. In addition, a stochastic approach to calculate the Kubo-Greenwood conductivity will be presented.
[1] R. Baer, D. Neuhauser, E. Rabani, Phys. Rev. Lett. 111, 106402 (2013)
[2]Yael Cytter, Eran Rabani, Daniel Neuhauser, and Roi Baer Phys. Rev. B 97, 115207 (2018)
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