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Title: Local representation of the electronic dielectric response function

Abstract

We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized, which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.

Authors:
 [1];  [1]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
Research Org.:
Brookhaven National Lab. (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1235871
Alternate Identifier(s):
OSTI ID: 1228805
Report Number(s):
BNL-111669-2015-JA
Journal ID: ISSN 1098-0121; PRBMDO; R&D Project: 16068; KC0403020
Grant/Contract Number:  
SC00112704; SC0012704; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 24; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Lu, Deyu, and Ge, Xiaochuan. Local representation of the electronic dielectric response function. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.241107.
Lu, Deyu, & Ge, Xiaochuan. Local representation of the electronic dielectric response function. United States. doi:10.1103/PhysRevB.92.241107.
Lu, Deyu, and Ge, Xiaochuan. Fri . "Local representation of the electronic dielectric response function". United States. doi:10.1103/PhysRevB.92.241107. https://www.osti.gov/servlets/purl/1235871.
@article{osti_1235871,
title = {Local representation of the electronic dielectric response function},
author = {Lu, Deyu and Ge, Xiaochuan},
abstractNote = {We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each occupied Wannier orbital using a generalized density functional perturbation theory. This procedure is fully ab initio, and therefore allows us to rigorously define local metrics, such as “bond polarizability,” on Wannier centers. We show that the locality of the bare response function is determined by the locality of three quantities: Wannier functions of the occupied manifold, the density matrix, and the Hamiltonian matrix. Furthermore, in systems with a gap, the bare dielectric response is exponentially localized, which supports the physical picture of the dielectric response function as a collection of interacting local responses that can be captured by a tight-binding model.},
doi = {10.1103/PhysRevB.92.241107},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 24,
volume = 92,
place = {United States},
year = {2015},
month = {12}
}

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Free Publicly Available Full Text
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Cited by: 7 works
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    Works referencing / citing this record:

    Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis
    journal, July 2018


    Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis
    journal, July 2018


    Molecular polarizability of water from local dielectric response theory
    journal, August 2017