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O: Fachverband Oberflächenphysik

O 108: Electron-Driven Processes at Surfaces and Interfaces

O 108.5: Vortrag

Donnerstag, 19. März 2020, 16:00–16:15, TRE Ma

A trip down memory lane: non-Markovian electronic friction effects in ultrafast dynamics at metal surfaces — •Connor Box and Reinhard J. Maurer — Department of Chemistry, University of Warwick, United Kingdom

Electronic friction theory describes how nuclear motion, in the vicinity of a metallic surface, becomes coupled to electron-hole pair excitations. An efficient and practical DFT implementation based on time-dependent perturbation theory [1] has previously been developed, allowing simulation of vibrational decay [2] as well as molecular beam-like surface scattering. [3] In this work; we investigate the importance of memory effects in nonadiabatic energy loss during vibrational decay and molecular scattering. We propose an efficient and robust approach to calculate memory dependent electronic friction and study its effects on a number of well-studied systems including carbon-monoxide adsorbed at Cu(100) and Pt(111). Finally, we explore different approaches to incorporate memory-dependent electronic friction into on-the-fly ab-initio molecular dynamics simulations to achieve a description of nonadiabatic effects beyond the quasi-static limit. [1] PRB 94, 115432 (2016) [2] PRL 116, 217601 (2016) [3] PRL 118, 256001 (2017)