Overview of project B02

Ab-Initio Simulation of Electronic Excitation and Relaxation


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




Erik Pollmann, Juliana M. Morbec, Lukas Madauß, Lara Bröckers, Peter Kratzer and Marika Schleberger
Molybdenum Disulfide Nanoflakes Grown by Chemical Vapor Deposition on Graphite: Nucleation, Orientation, and Charge Transfer
J. Phys. Chem. C 124, 2689 (2020)
DOI: 10.1021/acs.jpcc.9b10120



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

Takayuki Suzuki, J. Lawrence, Juliana Maria Morbec, Peter Kratzer and Giovanni Costantini
Surface Structural Phase Transition Induced by the Formation of Metal–Organic Networks on the Si(111)-√7x√3-In Surface
Nanoscale 11, 21790 (2019)
DOI: 10.1039/C9NR07074E

Peter Kratzer and Maedeh Zahedifar
Relaxation of Electrons in Quantum-Confined States in Pb/Si(111) Thin Films from Master Equation with First-Principles-Derived Rates
New J. Phys. 21, 123023 (2019)
DOI: 10.1088/1367-2630/ab5c76



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



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

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

Maedeh Zahedifar and Peter 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