Intraband electron-phonon coupling via finite-difference methods
ORAL
Abstract
Electron–phonon coupling (EPC) underpins a wide range of physical phenomena in diverse solids. The prevailing first-principles approach for EPC, density-functional perturbation theory (DFPT), is computationally demanding and only recently became compatible with the DFT+U corrected DFT approach. Finite-difference methods, as an alternative to DFPT, are less time-consuming and readily compatible with DFT+U as they only require self-consistent calculations. In this work, we present an approximate framework to calculate electron-phonon coupling via finite differences, which incorporates intraband scattering. We validate our methodology through benchmarks against full DFPT calculations and demonstrate its application to cuprate systems.
*This work is supported by grant NSF DMR 2237469, and NSF ACCESS TG-MCA08X007.
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Presenters
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Jiaji Ma
- Yale University