Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session M60: First-Principles Simulations of Excited-State Phenomena: Out-of-Equilibrium Dynamics
8:00 AM–11:00 AM,
Wednesday, March 8, 2023
Room: Room 419
Sponsoring
Unit:
DCOMP
Chair: Emmanouil Kioupakis, University of Michigan
Abstract: M60.00010 : Massively Parallelized Real-Time Propagation via Plane-wave based Time-Dependent Density Functional Theory*
10:12 AM–10:24 AM
Presenter:
MIN CHOI
(University of California, Riverside)
Authors:
MIN CHOI
(University of California, Riverside)
Bryan M Wong
(University of California, Riverside)
To this end, we present an efficient massively parallelized rt-TDDFT implementation in the C++-based package QBOX. We validate our approach by comparing our results to the original QBOX wavefunction routine. We present current density and optical absorption calculations of hexagonal boron nitride (h-BN) and ozone molecules photodissociation as benchmark applications. Using ultrashort laser pulse and Ehrenfest dynamics calculations, we show that the results of our calculation are consistent with the previously reported results and show faster computational speed by reducing the MPI communication routine.
*U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through the Advanced Computing (SciDAC) program under Award Number DE-SC0022209
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700