Transferability of Screened Range-Separated Hybrid Functionals for Layered Materials
ORAL
Abstract
The accurate description of electronic and optical properties is a long-standing challenge in density functional theory. Screened range-separated hybrid (SRSH) functionals have been successfully employed for the determination of gap energies and optical spectra in solids [1, 2]. Generally, the range-separation parameter and fraction of short-range exact exchange that define the SRSH are material- and structure-dependent, raising the question of transferability between 2D and bulk phases of layered materials. Following [3], we explore 2D and bulk phases of various layered materials. We show that systematic determination of SRSH parameters that simultaneously describe different structural phases of the material with quantitative accuracy is possible.
[1] Kronik and Neaton Ann. Rev. Phys. Chem. 67, 587 (2016)
[2] Wing et al., PNAS 118, e2104556118 (2021)
[3] Ramasubramaniam et al., Phys. Rev. Materials 3, 084007 (2019)
[1] Kronik and Neaton Ann. Rev. Phys. Chem. 67, 587 (2016)
[2] Wing et al., PNAS 118, e2104556118 (2021)
[3] Ramasubramaniam et al., Phys. Rev. Materials 3, 084007 (2019)
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Presenters
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Maria Camarasa Gomez
Weizmann Institute of Science
Authors
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Maria Camarasa Gomez
Weizmann Institute of Science
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Ashwin Ramasubramaniam
University of Massachusetts Amherst
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Jeffrey B Neaton
Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley
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Leeor Kronik
Weizmann Institute of Science