| Full text | |
| Author(s): |
Chaves, Anderson S.
;
Antonelli, Alex
;
Larson, Daniel T.
;
Kaxiras, Efthimios
Total Authors: 4
|
| Document type: | Journal article |
| Source: | PHYSICAL REVIEW B; v. 102, n. 12, p. 6-pg., 2020-09-11. |
| Abstract | |
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: | 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 |
| 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 |