Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session A58: Quantum Embedding Methods: Methods
8:00 AM–10:24 AM,
Monday, March 4, 2024
Room: 205D
Sponsoring
Unit:
DCOMP
Chair: Tianyu Zhu, Yale University
Abstract: A58.00003 : Low-energy effective model for H4 square molecule derived from ab initio calculations*
8:24 AM–8:36 AM
Presenter:
Sonali Joshi
(University of Illinois at Urbana-Champaign)
Authors:
Sonali Joshi
(University of Illinois at Urbana-Champaign)
Lucas K Wagner
(University of Illinois at Urbana-Champaign)
We rigorously examine effective model Hamiltonians for the purely theoretical H4 square molecule, using exact ab initio calculations as a data source. We explicitly construct a 1-1 mapping between a single-band model and the infinite dimensional low-energy ab initio space. Renormalization of operators such as double occupancy are derived as a part of the process. We find that such operator renormalization is key to obtaining simple and accurate models from first principles.
*S.J. was supported by the National Science Foundation under Grant No. DGE-1922758 and L.K.W. by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Computational Materials Sciences Program, under Award No. DE-SC0020177. This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA) and which is supported by funds from the University of Illinois at Urbana-Champaign.
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