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.

–

Presenters

  • Georgia Prokopiou

    • Weizmann Institute of Science

Authors

  • Georgia Prokopiou

    • Weizmann Institute of Science

  • Yang Yang

    • Cornell University

  • Tian Qiu

    • University of Pennsylvania

  • Aaron M Schankler

    • University of Pennsylvania

  • Andrew M Rappe

    • University of Pennsylvania

  • Leeor Kronik

    • Weizmann Institute of Science
    • Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

  • Robert A Distasio

    • Cornell University