تقرير
Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
| العنوان: | Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory |
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| المؤلفون: | Yang, Han, Govoni, Marco, Kundu, Arpan, Galli, Giulia |
| سنة النشر: | 2022 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Physics - Computational Physics |
| الوصف: | We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon interaction using hybrid functionals, for spin-polarized systems, and the computational overhead to include dynamical and non-adiabatic terms in the evaluation of electron-phonon self-energies is negligible. We discuss results for molecules, as well as pristine and defective solids. |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1021/acs.jctc.2c00579 |
| URL الوصول: | http://arxiv.org/abs/2206.00891 |
| رقم الأكسشن: | edsarx.2206.00891 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1021/acs.jctc.2c00579 |
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