Overview of project B02

Ab-Initio Simulation of Electronic Excitation and Relaxation

Kratzer

The project aims to develop and apply computational methods for material-specific simulations of electronic excitation and relaxation. We employ time-dependent density functional theory (TDDFT), or likewise a combination of static electronic structure calculations and density matrix dynamics. Using the latter combination of methods, we aim to provide a theoretical description of pump-probe laser spectroscopy. Specifically, thin metal films on silicon and the dynamics of electrons in their quantum well states are investigated, and the relative importance of electron-electron scattering and electron-phonon scattering for the lifetime of these states has been clarified. Moreover, we use TDDFT to address the interplay of light absorption with the internal degrees of freedom (of the atomic coordinates, charge and spin state) of molecules and two-dimensional materials. Due to the strong forces in the electronically excited state, the dynamics can be understood as a ‘switching’ to a non-equilibrium state or as the local analog of a driven phase transition. At a later stage, the TDDFT treatment will be extended to the atomic dynamics on an electronically excited potential energy surface in the framework of Ehrenfest dynamics.

figure B02

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Publications

2019

Peter Kratzer and Jörg Neugebauer
The Basics of Electronic Structure Theory for Periodic Systems
Frontiers in Chemistry 7, 106 (2019)
DOI: 10.3389/fchem.2019.00106

Maedeh Zahedifar and Peter Kratzer
Phonon-Induced Electronic Relaxation in a Strongly Correlated System: the Sn/Si(111) (√3×√3) Adlayer Revisited
Phys. Rev. B 100, 125427 (2019)
DOI: 10.1103/PhysRevB.100.125427

Erik Pollmann, Juliana M. Morbec, Lukas Madauß, Lara Bröckers, Peter Kratzer and Marika Schleberger
Molybdenum Disulphide Nanoflakes Grown by Chemical Vapour Deposition on Graphite: Nucleation, Orientation, and Charge Transfer
 

2018

Eugen Speiser, Arne Baumann, Sandhya Chandola, Norbert Esser, Maedeh Zahedifar, Peter Kratzer and Christoph Tegenkamp
Surface Vibrations in the T4 and H3 Pb Phases on Si(111)
Phys. Rev. B 98, 195427 (2018)
DOI: 10.1103/PhysRevB.98.195427

 

2017

Juliana M. Morbec and Peter Kratzer
The Role of van der Waals Interactions in the Adsorption of Anthracene and Pentacene on the Ag(111) Surface
J. Chem. Phys. 146, 034702 (2017)
DOI: 10.1063/1.4973839

T. Suzuki, J. Lawrence, M. Walker, J. M. Morbec, P. Blowey, K. Yagyu, P. Kratzer and G. Costantini
Indium Coverage of the Si(111)-√7 x √3–In Surface
Phys. Rev. B 96, 035412 (2017)
DOI: 10.1103/PhysRevB.96.035412

M. Zahedifar and P. Kratzer
Coupling of Quantum Well States and Phonons in Thin Multilayer Pb Films on Si(111)
Phys. Rev. B 96, 115442 (2017)
DOI: 10.1103/PhysRevB.96.115442