Bulletin of the American Physical Society
APS March Meeting 2023
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session A60: Quantum Embedding: Materials and Methods for Materials
8:00 AM–10:48 AM,
Monday, March 6, 2023
Room: Room 419
Sponsoring
Unit:
DCOMP
Chair: Tianyu Zhu, Yale University
Abstract: A60.00007 : Low-energy effective models for 2D hydrogen square lattices derived from first principles*
10:00 AM–10:12 AM
Presenter:
Sonali Joshi
(University of Illinois at Urbana-Champai)
Authors:
Sonali Joshi
(University of Illinois at Urbana-Champai)
Lucas K Wagner
(University of Illinois at Urbana-Champaign)
We have applied DMD to a computationally simple strongly correlated material, a 2D finite square lattice of hydrogen. The energy spectra of the resulting tight-binding and Hubbard effective models were compared against first-principles data. Our results show that for 2D square hydrogen, the addition of the on-site electron interaction term U greatly improves the fit of the effective model.
[1] H. Zheng et. al., Front. Phys. 6, 43 (2018).
*This material is based upon work supported by the National Science Foundation under Grant No. DGE-1922758 and by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Computational Materials Sciences Program, under Award No. DE-SC0020177.
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