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 N17: Density Functional Theory in Chemical Physics V
11:30 AM–2:30 PM,
Wednesday, March 8, 2023
Room: Room 209
Sponsoring
Unit:
DCP
Chair: Roland Wilcken, University of Colorado, Boulder
Abstract: N17.00004 : Density corrected SCAN functional in water clusters*
12:30 PM–12:42 PM
Presenter:
Pradeep Bhetwal
(Temple University)
Authors:
Pradeep Bhetwal
(Temple University)
Saswata Dasgupta
(University of California San Diego)
Chandra Shahi
(Temple University)
John P Perdew
(Temple University)
Francesco Paesani
(University of California San Diego)
[1] W . Kohn, and L. J. Sham , Phys. Rev. 140, A1133 (1965)
[2] P. Hoenberg , and W . Kohn , Phys. Rev. 136, B864 (1964)
[3] J. Sun , A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)
[4] L. Zheng, M. Chen, Z. Sun, H. –Y. Ko, B. Santra, P. Dhuvad, and X. Wu , J. Chem. Phys. 148, 164505 (2018)
[5] E . Lambros , S. Dasgupta , E. Palos, S. Swee, J. Hu, F. Paesani , J. Chem. Theory Comput. 17, 5635-5650 (2021)
[6] S. Dasgupta, E. Lambros, J. P. Perdew, and F. Paesani , Nat. Commun. 12, 1-12 (2021)
[7] S. Dasgupta , C. Shahi, P. Bhetwal, J. P. Perdew, and F. Paesani, J. Chem. Theory Comput. 18, 4745-4761 (2022)
*Work is supported by the DE-SC0019490, DE-SC0018331, DMR-1939528, DE-AC02-05CH11231, ACI-1548562, 1625061, W911NF-16-2-0189
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