Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session B62: Quantum Many Body Systems & Methods I
11:30 AM–2:18 PM,
Monday, March 6, 2023
Room: Room 417
Sponsoring
Unit:
DCOMP
Chair: Jack Wells, Nvidia
Abstract: B62.00012 : Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations*
1:42 PM–1:54 PM
Presenter:
Benjamin E Kincaid
(North Carolina State University)
Authors:
Benjamin E Kincaid
(North Carolina State University)
Lubos Mitas
(North Carolina State University)
Haihan Zhou
(North Carolina State University)
Guangming Wang
(North Carolina State University)
energy cutoffs at or below $approx$ 400 Ry and thus make calculations of large systems with transition metals feasible for plane wave codes. The construction involves several steps with increasing refinements in corresponding calculations of all-electron atoms using Coupled Cluster methods and optimizations of objective functions that include weighted atomic spectra, norm-conservations and molecular binding curves for hydride and oxide dimers. Our work demonstrates that it is possible to create effective core potentials with these stricter considerations and maintain high accuracy at reproducing atomic spectra and binding curves when compared to the all electron framework.
*This work has been supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and Center for Predictive Simulation of Functional Materials.
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