Ab initio electron-phonon interactions using atomic orbital wave functions

Agapito, Luis A.; Bernardi, Marco

doi:10.1103/PhysRevB.97.235146

Title: Ab initio electron-phonon interactions using atomic orbital wave functions

Abstract

The interaction among electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present an ab initio method that employs atomic orbital (AO) wave functions to compute the electron-phonon (e-ph) interactions in materials and interpolate the e-ph coupling matrix elements to fine Brillouin zone grids. We illustrate the numerical implementation of such AO-based e-ph calculations, and benchmark them against direct density functional theory calculations and Wannier function (WF) interpolation. The prime advantages of AOs over WFs for e-ph calculations are outlined. Since AOs are fixed basis functions associated with the atoms, they circumvent the need to generate a material-specific localized basis set with a trial-and-error approach, as is needed in WFs. Therefore, AOs are ideal to compute e-ph interactions in chemically and structurally complex materials for which WFs are challenging to generate, and are also promising for high-throughput materials discovery. Although our findings focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case.

Authors:

Agapito, Luis A. ^[1]; Bernardi, Marco ^[1]

California Inst. of Technology (CalTech), Pasadena, CA (United States)

Publication Date:: Wed Jun 27 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Science (SC); National Science Foundation (NSF)

OSTI Identifier:: 1544263

Alternate Identifier(s):: OSTI ID: 1457479

Grant/Contract Number:: ACI-1642443; ACI-1548562; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 97; Journal Issue: 23; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Agapito, Luis A., and Bernardi, Marco. Ab initio electron-phonon interactions using atomic orbital wave functions.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.97.235146.

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                    Agapito, Luis A., & Bernardi, Marco. Ab initio electron-phonon interactions using atomic orbital wave functions.  United States.  https://doi.org/10.1103/PhysRevB.97.235146

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                    Agapito, Luis A., and Bernardi, Marco. Wed .  
"Ab initio electron-phonon interactions using atomic orbital wave functions".  United States.  https://doi.org/10.1103/PhysRevB.97.235146.  https://www.osti.gov/servlets/purl/1544263.

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@article{osti_1544263,

  title        = {Ab initio electron-phonon interactions using atomic orbital wave functions},

  author       = {Agapito, Luis A. and Bernardi, Marco},

  abstractNote = {The interaction among electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present an ab initio method that employs atomic orbital (AO) wave functions to compute the electron-phonon (e-ph) interactions in materials and interpolate the e-ph coupling matrix elements to fine Brillouin zone grids. We illustrate the numerical implementation of such AO-based e-ph calculations, and benchmark them against direct density functional theory calculations and Wannier function (WF) interpolation. The prime advantages of AOs over WFs for e-ph calculations are outlined. Since AOs are fixed basis functions associated with the atoms, they circumvent the need to generate a material-specific localized basis set with a trial-and-error approach, as is needed in WFs. Therefore, AOs are ideal to compute e-ph interactions in chemically and structurally complex materials for which WFs are challenging to generate, and are also promising for high-throughput materials discovery. Although our findings focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case.},

  doi          = {10.1103/PhysRevB.97.235146},

  journal      = {Physical Review B},

  number       = 23,

  volume       = 97,

  place        = {United States},

  year         = {Wed Jun 27 00:00:00 EDT 2018},

  month        = {Wed Jun 27 00:00:00 EDT 2018}

}

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Works referencing / citing this record:

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Reports on Progress in Physics, Vol. 83, Issue 3
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Physical Review B, Vol. 101, Issue 4
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Similar Records

Title: Ab initio electron-phonon interactions using atomic orbital wave functions

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Effective and accurate representation of extended Bloch states on finite Hilbert spaces journal, October 2013

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

Electron–Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene journal, February 2014

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

Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets journal, January 2016

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal, August 2014

Symmetry Properties of the Normal Vibrations of a Crystal journal, January 1968

Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach journal, October 2010

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

First-principles dynamics of electrons and phonons* journal, November 2016

Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon journal, June 2014

From plane waves to local Gaussians for the simulation of correlated periodic systems journal, August 2016

Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals journal, June 2015

Momentum-Resolved View of Electron-Phonon Coupling in Multilayer WSe 2 journal, July 2017

Efficacious Form for Model Pseudopotentials journal, May 1982

Linear-response calculations of electron-phonon interactions journal, January 1994

Ultrafast Hot Carrier Dynamics in GaN and Its Impact on the Efficiency Droop journal, July 2017

Analysis of atomic orbital basis sets from the projection of plane-wave results journal, May 1996

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions journal, December 2016

Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: An ab initio study of Si, Al, and MoS 2 journal, August 2015

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal, April 1997

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

Pseudopotentials periodic table: From H to Pu journal, December 2014

Electron-phonon interaction using Wannier functions journal, October 2007

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal, September 2010

First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs journal, February 2017

Electron-phonon interactions from first principles journal, February 2017

Ab initio electronic relaxation times and transport in noble metals journal, October 2016

Ab initio electron mobility and polar phonon scattering in GaAs journal, November 2016

Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids journal, February 2017

Ab initio study of hot electrons in GaAs journal, April 2015

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

Ab initio calculation of the linewidth of various phonon modes in germanium and silicon journal, April 2003

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal journal, March 2018

Efficient pseudopotentials for plane-wave calculations journal, January 1991

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

Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs text, January 2015

Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets text, January 2015

Gaussian-based coupled-cluster theory for the ground state and band structure of solids preprint, January 2017

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

Electron-phonon interactions and related physical properties of metals from linear-response theory text, January 1996

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials journal, February 2020

Spin-phonon relaxation times in centrosymmetric materials from first principles journal, January 2020

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials text, January 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

Effective and accurate representation of extended Bloch states on finite Hilbert spaces
journal, October 2013

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

Electron–Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
journal, February 2014

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

Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets
journal, January 2016

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
journal, August 2014

Symmetry Properties of the Normal Vibrations of a Crystal
journal, January 1968

Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach
journal, October 2010

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

First-principles dynamics of electrons and phonons*
journal, November 2016

Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon
journal, June 2014

From plane waves to local Gaussians for the simulation of correlated periodic systems
journal, August 2016

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journal, June 2015

Momentum-Resolved View of Electron-Phonon Coupling in Multilayer ${WSe}_{2}$
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Efficacious Form for Model Pseudopotentials
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Linear-response calculations of electron-phonon interactions
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Ultrafast Hot Carrier Dynamics in GaN and Its Impact on the Efficiency Droop
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journal, May 1996

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journal, December 2016

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Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Pseudopotentials periodic table: From H to Pu
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Electron-phonon interaction using Wannier functions
journal, October 2007

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
journal, February 2017

Electron-phonon interactions from first principles
journal, February 2017

Ab initio electronic relaxation times and transport in noble metals
journal, October 2016

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Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
journal, February 2017

Ab initio study of hot electrons in GaAs
journal, April 2015

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

Ab initio calculation of the linewidth of various phonon modes in germanium and silicon
journal, April 2003

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal
journal, March 2018

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

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

Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
text, January 2015

Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets
text, January 2015

Gaussian-based coupled-cluster theory for the ground state and band structure of solids
preprint, January 2017

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

Electron-phonon interactions and related physical properties of metals from linear-response theory
text, January 1996

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
journal, February 2020

Spin-phonon relaxation times in centrosymmetric materials from first principles
journal, January 2020

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text, January 2019