Berlin 2015 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

HL: Fachverband Halbleiterphysik

HL 33: Frontiers of Electronic Structure Theory: Nuclear Dynamics, Methods

HL 33.7: Talk

Tuesday, March 17, 2015, 12:15–12:30, MA 004

Quo vadis electronic friction? Assessing vibrational lifetimes beyond the independent atom approximation — •Simon P. Rittmeyer¹, J. Iñaki Juaristi², Jörg Meyer³, and Karsten Reuter¹ — ¹Technische Universität München, Germany — ²Depto. & Centro de Física de Materiales (CSIC-UPV/EHU), San Sebastián, Spain — ³Leiden University, Leiden, The Netherlands

The quest for a both accurate and numerically efficient first-principles-based treatment of electronically non-adiabatic adsorbate dynamics on metal surfaces is still ongoing. A promising candidate in this regard is the concept of electronic friction within the local density friction approximation (LDFA). The numerical efficiency of this approach stems from an intrinsic decomposition and mapping of the interacting system to independent atoms individually embedded in a free electron gas. This inherent simplicity has raised serious conceptual concerns about the accuracy of this theory. On the other hand, it is not clear how much these approximations actually affect the description of “real” observables. In this regard, vibrational lifetimes of high-frequency adsorbate modes on metal surfaces provide a sensitive measure to gauge a non-adiabatic theory. We thus target this observable applying the LDFA for several well-studied systems and discuss it by comparing the results to other theoretical approaches as well as experimental data. Moreover, we present a simple and computationally efficient strategy to extend the LDFA beyond the yet indispensable frozen-surface and independent-atom approximation.