Range-Separated Hybrid Functional Pseudopotentials
ORAL
Abstract
Consistency between the exchange-correlation functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and properties of condensed-phase systems. In this work, we present a general scheme for generating pseudopotentials with range-separated hybrid (RSH) exchange-correlation functionals, extending on previous work on global hybrids [1]. We demonstrate this approach using the non-trivial example of the Ti atom, and discuss the importance of pseudopotential consistency when describing a variety of different solid-state systems.
1. Hybrid functional pseudopotentials. J. Yang, L. Z. Tan, and A. M. Rappe. 2018, Phys. Rev. B, Vol. 97, p. 085130.
1. Hybrid functional pseudopotentials. J. Yang, L. Z. Tan, and A. M. Rappe. 2018, Phys. Rev. B, Vol. 97, p. 085130.
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Presenters
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Georgia Prokopiou
Weizmann Institute of Science
Authors
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Georgia Prokopiou
Weizmann Institute of Science
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Yang Yang
Cornell University
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Tian Qiu
University of Pennsylvania
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Aaron M Schankler
University of Pennsylvania
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Andrew M Rappe
University of Pennsylvania
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Leeor Kronik
Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
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Robert A Distasio
Cornell University