Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session Q60: Machine Learning of Molecules and Materials: Electronic Structure II
3:00 PM–5:48 PM,
Wednesday, March 6, 2024
Room: 207AB
Sponsoring
Unit:
DCOMP
Chair: Stefano Falletta, Harvard University
Abstract: Q60.00010 : Simple and Effective: Machine Learning-Driven Nonlocal Functionals for Orbital-Free DFT*
5:12 PM–5:24 PM
Presenter:
Valeria Rios Vargas
(Rutgers University)
Authors:
Valeria Rios Vargas
(Rutgers University)
Xuecheng Shao
(Rutgers University - Newark)
Michele Pavanello
(Rutgers University - Newark)
References:
Shao, X., Mi, W., & Pavanello, M. (2021). Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces. Physical Review B, 104(4), 045118.
Wenhui Mi, Alessandro Genova, Michele Pavanello; Nonlocal kinetic energy functionals by functional integration. J. Chem. Phys. 14 May 2018; 148 (18): 184107.
Wang, Y. A., Govind, N., & Carter, E. A. (1999). Orbital-free kinetic-energy density functionals with a density-dependent kernel. Physical Review B, 60(24), 16350.
*Acknowledge to The Molecular Sciences Software Institute (MolSII fellowship), and the National Science Foundation.
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