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Ab initio electron-phonon interactions using atomic orbital wave functions

Agapito, Luis A. and Bernardi, Marco (2018) Ab initio electron-phonon interactions using atomic orbital wave functions. Physical Review B, 97 (23). Art. No. 235146. ISSN 2469-9950. doi:10.1103/PhysRevB.97.235146.

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[img] PDF (Band structure interpolation in silicon (Fig. S1). Electron-phonon coupling in boron-doped diamond (Fig. S2 and related text). Electron-phonon matrix elements in diamond at three high-symmetry points (Table S1)) - Supplemental Material
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The interaction between 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 detail 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 key 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. While our results focus on AOs, the formalism we present generalizes e-ph calculations to arbitrary localized basis sets, with WFs recovered as a special case.

Item Type:Article
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URLURL TypeDescription Paper
Bernardi, Marco0000-0001-7289-9666
Alternate Title:Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
Additional Information:© 2018 American Physical Society. Received 16 March 2018; revised manuscript received 6 June 2018; published 27 June 2018. L.A. thanks Prof. M. Wierzbowska and Dr. A. Ferretti for technical discussions. This work was supported by the National Science Foundation under Grant No. ACI-1642443. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant No. ACI-1548562. In particular, it used the Comet system at the San Diego Supercomputing Center (SDSC) through allocation DMR150128.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:23
Record Number:CaltechAUTHORS:20180627-091913501
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87378
Deposited By: Tony Diaz
Deposited On:27 Jun 2018 16:23
Last Modified:15 Nov 2021 20:47

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