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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation

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Chaves, Anderson S. [1, 2, 3] ; Antonelli, Alex [2, 3] ; Larson, Daniel T. [4] ; Kaxiras, Efthimios [4, 1]
Total Authors: 4
[1] Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 - USA
[2] Univ Estadual Campinas, Gleb Wataghin Inst Phys, POB 13083-859, Campinas, SP - Brazil
[3] Univ Estadual Campinas, Ctr Comp Engn & Sci, POB 13083-859, Campinas, SP - Brazil
[4] Harvard Univ, Dept Phys, Cambridge, MA 02138 - USA
Total Affiliations: 4
Document type: Journal article
Source: Physical Review B; v. 102, n. 12 SEP 11 2020.
Web of Science Citations: 0

The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelectric transport. Calculations of this coupling are exceedingly demanding as they necessitate integrations over both the electron and phonon momenta, both of which span the Brillouin zone of the crystal, independently. We present here an ab initio method for efficiently calculating electron-phonon mediated transport properties by dramatically accelerating the computation of the double integrals with a dual interpolation technique that combines maximally localized Wannier functions with symmetry-adapted plane waves. The performance gain in relation to the current state-of-the-art Wannier-Fourier interpolation is approximately 2n(s) x M, where n, is the number of crystal symmetry operations and M, a number in the range 5-60, governs the expansion in star functions. We demonstrate with several examples how our method performs some ab initio calculations involving electron-phonon interactions. (AU)

FAPESP's process: 19/26088-8 - Study of doping effects in As2Se3 and As2S3 from first-principles calculations
Grantee:Anderson Silva Chaves
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 15/26434-2 - Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations
Grantee:Anderson Silva Chaves
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 18/01274-0 - Ab initio thermoelectric transport properties of single layer 2D materials and van der Waals heterostructures
Grantee:Anderson Silva Chaves
Support Opportunities: Scholarships abroad - Research Internship - Post-doctor
FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
Grantee:Alex Antonelli
Support Opportunities: Multi-user Equipment Program
FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants