Local representation of the electronic dielectric response function

Lu, Deyu; Ge, Xiaochuan

doi:10.1103/PhysRevB.92.241107

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:

Lu, Deyu ^[1]; Ge, Xiaochuan ^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Fri Dec 11 00:00:00 EST 2015

Research Org.:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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.

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                    Lu, Deyu, & Ge, Xiaochuan. Local representation of the electronic dielectric response function.  United States.  https://doi.org/10.1103/PhysRevB.92.241107

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                    Lu, Deyu, and Ge, Xiaochuan. Fri .  
"Local representation of the electronic dielectric response function".  United States.  https://doi.org/10.1103/PhysRevB.92.241107.  https://www.osti.gov/servlets/purl/1235871.

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@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         = {Fri Dec 11 00:00:00 EST 2015},

  month        = {Fri Dec 11 00:00:00 EST 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Communication: Dielectric properties of condensed systems composed of fragments
journal, August 2018

Pan, Ding; Govoni, Marco; Galli, Giulia
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Molecular polarizability of water from local dielectric response theory
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Visualizing electronic excitations with the particle-hole map: orbital localization and metric space analysis
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Molecular Polarizability of Water from the Local Dielectric Response Theory
text, January 2017

Ge, Xiaochuan; Lu, Deyu
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Title: Local representation of the electronic dielectric response function

Abstract

Citation Formats

Electronic excitations: density-functional versus many-body Green’s-function approaches journal, June 2002

Empirical correction to density functional theory for van der Waals interactions journal, January 2002

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal, February 2009

Distributed polarizabilities journal, December 1985

Distributed polarizabilities using the topological theory of atoms in molecules journal, March 1994

Practical schemes for distributed polarizabilities journal, April 1993

Distributed dispersion: A new approach journal, September 2003

Distributed polarizabilities obtained using a constrained density-fitting algorithm journal, January 2006

The Structure of Electronic Excitation Levels in Insulating Crystals journal, August 1937

Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another journal, April 1960

Maximally localized generalized Wannier functions for composite energy bands journal, November 1997

Maximally localized Wannier functions for entangled energy bands journal, December 2001

Maximally localized Wannier functions: Theory and applications journal, October 2012

Van der Waals Interactions in DFT Made Easy by Wannier Functions journal, February 2008

Theory of atomic-scale dielectric permittivity at insulator interfaces journal, April 2005

Macroscopic polarization in crystalline dielectrics: the geometric phase approach journal, July 1994

Dielectric Properties of Ice and Liquid Water from First-Principles Calculations journal, April 2008

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

wannier90: A tool for obtaining maximally-localised Wannier functions journal, May 2008

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Analytic Properties of Bloch Waves and Wannier Functions journal, August 1959

Bloch Bundles, Marzari-Vanderbilt Functional and Maximally Localized Wannier Functions journal, June 2013

Ab initio Calculation of van der Waals Bonded Molecular Crystals journal, May 2009

GW quasiparticle spectra from occupied states only journal, March 2010

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory journal, October 2010

Decay rates for inverses of band matrices journal, January 1984

Quantum Theory of the Dielectric Constant in Real Solids journal, April 1962

Dielectric Constant with Local Field Effects Included journal, January 1963

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy journal, March 2020

Distributed Polarizabilities book, January 2013

Exponential Decay Properties of Wannier Functions and Related Quantities text, January 2001

Distributed polarizabilities using the topological theory of atoms in molecules conference, January 1995

Van der Waals interactions in DFT made easy by Wannier functions text, January 2007

Maximally localized Wannier functions: Theory and applications text, January 2011

Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions text, January 2011

Maximally-localized Wannier functions for entangled energy bands text, January 2001

The Decay Properties of the Finite Temperature Density Matrix in Metals text, January 1998

Communication: Dielectric properties of condensed systems composed of fragments journal, August 2018

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

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

Molecular Polarizability of Water from the Local Dielectric Response Theory text, January 2017

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

Empirical correction to density functional theory for van der Waals interactions
journal, January 2002

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Distributed polarizabilities
journal, December 1985

Distributed polarizabilities using the topological theory of atoms in molecules
journal, March 1994

Practical schemes for distributed polarizabilities
journal, April 1993

Distributed dispersion: A new approach
journal, September 2003

Distributed polarizabilities obtained using a constrained density-fitting algorithm
journal, January 2006

The Structure of Electronic Excitation Levels in Insulating Crystals
journal, August 1937

Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another
journal, April 1960

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Maximally localized Wannier functions for entangled energy bands
journal, December 2001

Maximally localized Wannier functions: Theory and applications
journal, October 2012

Van der Waals Interactions in DFT Made Easy by Wannier Functions
journal, February 2008

Theory of atomic-scale dielectric permittivity at insulator interfaces
journal, April 2005

Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994

Dielectric Properties of Ice and Liquid Water from First-Principles Calculations
journal, April 2008

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Analytic Properties of Bloch Waves and Wannier Functions
journal, August 1959

Bloch Bundles, Marzari-Vanderbilt Functional and Maximally Localized Wannier Functions
journal, June 2013

Ab initio Calculation of van der Waals Bonded Molecular Crystals
journal, May 2009

GW quasiparticle spectra from occupied states only
journal, March 2010

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory
journal, October 2010

Decay rates for inverses of band matrices
journal, January 1984

Quantum Theory of the Dielectric Constant in Real Solids
journal, April 1962

Dielectric Constant with Local Field Effects Included
journal, January 1963

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
journal, March 2020

Distributed Polarizabilities
book, January 2013

Exponential Decay Properties of Wannier Functions and Related Quantities
text, January 2001

Distributed polarizabilities using the topological theory of atoms in molecules
conference, January 1995

Van der Waals interactions in DFT made easy by Wannier functions
text, January 2007

Maximally localized Wannier functions: Theory and applications
text, January 2011

Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions
text, January 2011

Maximally-localized Wannier functions for entangled energy bands
text, January 2001

The Decay Properties of the Finite Temperature Density Matrix in Metals
text, January 1998

Communication: Dielectric properties of condensed systems composed of fragments
journal, August 2018

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

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

Molecular Polarizability of Water from the Local Dielectric Response Theory
text, January 2017