curriculum vitae - Research Group of Prof. Michael Thoss

curriculum vitae - Research Group of Prof. Michael Thoss

CURRICULUM VITAE
Dr. Rainer Härtle
July 2012
PERSONAL DATA
Name
Address
Telephone
E-Mail
Date of birth
Nationality
Dr. Rainer Härtle
Heinrich-Hertz Str. 15
D-91058 Erlangen, Germany
+49-(0)9131-85-28816
Rainer.Haertle@physik.uni-erlangen.de
18.09.1980
German
EDUCATION
Postdoctoral research
Topic
Supervisor
since May 2012
Vibrational Nonequilibrium Effects
in the Conductance of Single Molecules
Prof. Dr. M. Thoss
Universität Erlangen-Nürnberg
Theoretical Solid State Physics
Chair: Prof. Dr. O. Pankratov
Graduate studies – Ph.D.
Topic
Supervisor
graduation
Vibrationally Coupled Electron Transport
through Single-Molecule Junctions
Prof. Dr. M. Thoss
in April 2012, with distinction (’summa cum laude’)
Jan 2009 – Apr 2012
Universität Erlangen-Nürnberg
Theoretical Solid State Physics
Chair: Prof. Dr. O. Pankratov
Apr 2007 – Dez 2008
Technische Universität München
Theoretical Chemistry
Chair: Prof. Dr. W. Domcke
Undergraduate studies – Diploma
Topic
Supervisor
Antikaon Nuclear Bound States
Prof. Dr. W. Weise
Applied Quantum Field Theory
Field of study
Special subjects
Physics
Quantum Field Theory
Theoretical Particle and Nuclear Physics
2001 – 2006
Technische Universität München
RESEARCH EXPERIENCE
Postdoctoral Research
• Predicted a strong temperature dependence of the electrical current flowing through a
single-molecule contact that originates from local cooling by electron-hole pair creation
processes in the presence of strong destructive quantum interference effects.
• Investigated the importance of multimode vibrational effects for the large shot noise
levels observed at the onset of the resonant electron transport regime of single-molecule
junctions (diploma thesis of C. Schinabeck).
• Studied the effect of vibrationally induced electron-electron interactions (bachelor thesis
of A. Erpenbeck).
Doctoral Research
• Developed a non-perturbative nonequilibrium Green’s function approach to treat electronic-vibrational coupling in single-molecule junctions with multiple electronic as well
as multiple vibrational degrees of freedom
• Employed a master equation approach, exploring a multitude of transport phenomena
in resonant electron transport through single molecules, including rectification, negative
differential resistance and local heating/cooling mechanisms
• Derived analytic results for various limits of resonant electron transport through singlemolecule junctions, exhibiting vibrational instabilities.
• Explored, in collaboration with Prof. M. Cizek and Dr. M. Grochol, a nonequilibrium
Green’s function approach based on projection-operators to tackle anharmonic vibrational motion in molecular junctions
• Investigated realistic models for single-molecule junctions based on first-principle electronic structure calculations, which have been performed by Dr. C. Benesch, Dr. O.
Rubio-Pons, Dr. P. B. Coto as well as Prof. Dr. A. L. Sobolewski (e.g. molecular switches
based on keto-enol tautomerization).
• Discussed and interpreted data on molecular junctions obtained by the experimental group of Prof. H. Weber, in particular anomalous temperature dependence, peakbroadening and asymmetries in the respective transport characteristics due to electronicvibrational coupling
• Theoretically described and predicted the possibility for mode-selective vibrational excitation in molecular junctions, in collaboration with R. Volkovich and Prof. U. Peskin
• Studied quantum interference effects and decoherence mechanisms in molecular junctions, especially with respect to current-induced vibrational excitation (diploma thesis
of M. Butzin)
Undergraduate Research
• Investigated the possibility for bound states of antikaons in nuclei by modeling the
respective complex potential as input for a Klein-Gordon equation.
• Numerically modeled heat conduction in amorphous fuel plates for nuclear reactors, developing a finite-element method based on the Lagrangian for the classical heat equation.
TEACHING EXPERIENCE
Tutor
• for lectures in Mathematics for Chemists and Quantum Mechanics / Group Theory at
the Technische Universität München
• for lectures in Quantum Mechanics and Electrodynamics at the Universität ErlangenNürnberg
Teaching Assistant
• organized tutoring and prepared problem sheets for lectures in Electrodynamics, Quantum Mechanics and Transport in Nanosystems at the Universität Erlangen-Nürnberg
• prepared and held written exams in Electrodynamics and Quantum Mechanics at the
Universität Erlangen-Nürnberg
Co-Supervisor
• diploma thesis of M. Butzin about Dephasing in Single-Molecule junctions
• diploma thesis of C. Schinabeck about Current Noise in Single-Molecule Junctions Induced by Electronic-Vibrational Coupling
• diploma thesis of S. Leitherer about Simulation of Charge Transport Using Complex Absorbing Potentials: Methodology and Applications to Molecule-Graphene Nanojunctions
• bachelor thesis of A. Erpenbeck about Principal Studies of Vibrationally Induced ElectronElectron Interactions in Single-Molecule Junctions
• bachelor thesis of S. Kurz about Interference Effects in Branched Molecular Conductors
• bachelor thesis of A. Ziegler about Quantitative Analysis of Resonant Excitation and
Deexcitation Processes in Single-Molecule Junctions
COLLABORATIONS
1) with the group of Prof. M. Cizek in Prague (Czech Republic)
Short Term Scientific Mission (STSM) for two weeks funded by the European Cooperation in Science and Technology (COST)
publications:
– C. Benesch, M. F. Rode, M. Cizek, R. Härtle, O. Rubio-Pons, M. Thoss and A. L.
Sobolewski,
J. Phys. Chem. C 113, 10315 (2009).
2) with the group of Prof. U. Peskin in Haifa (Israel)
two weeks visit funded by the German-Israeli Foundation for Scientific Development
(GIF)
publications:
– R. Härtle, R. Volkovich, M. Thoss and U. Peskin,
J. Chem. Phys. 133, 081102 (2010)
– R. Volkovich, R. Härtle, M. Thoss and U. Peskin,
Phys. Chem. Chem. Phys. 13, 14333 (2011)
3) with the group of Prof. H. Weber in Erlangen (Germany)
publications:
– D. Secker, S. Wagner, S. Ballmann, R. Härtle, M. Thoss and H. B. Weber,
Phys. Rev. Lett. 106, 136807 (2011)
– S. Ballmann, R. Härtle, P. B. Coto, M. Mayor, M. Elbing, M. R. Bryce, M. Thoss
and H. B. Weber,
Phys. Rev. Lett. 109, 056801 (2012)
SPECIAL QUALIFICATIONS
• Reviewer for Physical Review B, The New Journal of Physics and The Journal of Physical
Chemistry C
• Computer system administrator of a Linux-based network (10 work stations)
REFERENCES
• Prof. Dr. M. Thoss
Theoretical Solid State Physics
Department of Physics, Universität Erlangen-Nürnberg
Erlangen, Germany
Michael.Thoss@physik.uni-erlangen.de
(Supervisor of Ph.D.)
• Prof. Dr. U. Peskin
(Collaboration, Theory)
Schulich faculty of Chemistry and the Lise Meitner Center for Computational Quantum
Chemistry
Department of Chemistry, Technion - Israel Institute of Technology
Haifa, Israel
uri@techunix.technion.ac.il
• Prof. Dr. H. Weber
Applied Physics
Department of Physics, Universtität Erlangen-Nürnberg
Erlangen, Germany
heiko.weber@physik.uni-erlangen.de
(Collaboration, Experiment)
• Prof. Dr. W. Domcke
Theoretical Chemistry
Department of Chemistry, Technische Universität München
Garching, Germany
Wolfgang.Domcke@ch.tum.de
(Host, Teaching)
LIST OF PUBLICATIONS
Dr. Rainer Härtle
July 2012
REGULAR ARTICLES
1) W. Weise and R. Härtle
Chiral SU(3) dynamics and antikaon-nuclear quasibound states
Nucl. Phys. A 804, 173 (2008)
2) R. Härtle, C. Benesch and M. Thoss
Multimode vibrational effects in single-molecule conductance: A nonequilibrium Green’s
function approach
Phys. Rev. B 77, 205314 (2008)
3) R. Härtle, C. Benesch and M. Thoss
Vibrational Nonequilibrium Effects in the Conductance of Single Molecules with Multiple
Electronic States
Phys. Rev. Lett. 102, 146801 (2009)
4) C. Benesch, M. F. Rode, M. Cizek, R. Härtle, O. Rubio-Pons, M. Thoss and A. L. Sobolewski
Switching the Conductance of a Single Molecule by Photoinduced Hydrogen Transfer
J. Phys. Chem. C 113, 10315 (2009)
5) R. Härtle, R. Volkovich, M. Thoss and U. Peskin
Communication: Mode-selective vibrational excitation induced by nonequilibrium transport processes in single-molecule junctions
J. Chem. Phys. 133, 081102 (2010)
6) R. Härtle and M. Thoss
Resonant electron transport in single-molecule junctions: Vibrational excitation, rectification, negative differential resistance, and local cooling
Phys. Rev. B 83, 115414 (2011)
7) R. Härtle and M. Thoss
Vibrational instabilities in resonant electron transport through single-molecule junctions
Phys. Rev. B 83, 125419 (2011)
8) D. Secker, S. Wagner, S. Ballmann, R. Härtle, M. Thoss and H. B. Weber
Resonant Vibrations, Peak Broadening, and Noise in Single Molecule Contacts: The
Nature of the First Conductance Peak
Phys. Rev. Lett. 106, 136807 (2011)
9) R. Härtle, M. Butzin, O. Rubio-Pons and M. Thoss
Quantum Interference and Decoherence in Single-Molecule Junctions: How Vibrations
Induce Electrical Current
Phys. Rev. Lett. 107, 046802 (2011)
10) R. Volkovich, R. Härtle, M. Thoss and U. Peskin
Bias-Controlled Selective Excitation of Vibrational Modes in Molecular Junctions: A
Route Towards Mode-Selective Chemistry
Phys. Chem. Chem. Phys. 13, 14333 (2011)
11) H. Wang, I. Pshenichnyuk, R. Härtle, M. Thoss
Numerically exact, time-dependent treatment of vibrationally coupled electron transport
in single-molecule junctions
J. Chem. Phys. 135, 244506 (2011)
12) S. Ballmann, R. Härtle, P. B. Coto, M. Mayor, M. Elbing, M. R. Bryce, M. Thoss and
H. B. Weber
Experimental Evidence for Quantum Interference and Vibrationally Induced Decoherence
in Single-Molecule Junctions
Phys. Rev. Lett. 109, 056801 (2012)
MONOGRAPHS
1) O. Rubio Pons, R. Härtle, J. Li and M. Thoss
Theoretical Study of Electron Transfer and Electron Transport Processes in Molecular
Systems at Metal Substrates
pp. 613-626 in ’High Performance Computing in Science and Engineering’
ISBN 978-3-642-13871-3, Springer-Verlag Berlin Heidelberg (2010)
TALKS
1) R. Härtle, C. Benesch and M. Thoss
Vibrational Effects in Electron Transport through Molecular Junctions
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Berlin, Germany, March 2008
2) R. Härtle and M. Thoss
Nonequilibrium Vibrational Effects in Single-Molecule Junctions
seminar in the group of Prof. Peskin / Prof. Moiseyev,
Haifa, Israel, November 2008
3) R. Härtle and M. Thoss
Vibrational Nonequilibrium Effects in Single-Molecule Conductance
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Dresden, Germany, March 2009
4) R. Härtle and M. Thoss
(invited)
Vibrational Nonequilibrium Effects in Single-Molecule Conductance
workshop on ’Quantum Transport in Nanoscale Molecular Systems’ at the Telluride
Science Research Center (TSRC),
Telluride, USA, July 2009
5) R. Härtle, R. Volkovich, U. Peskin and M. Thoss
Vibrational Heating and Cooling Mechanisms in Molecular Junctions
annual meeting of the Interdisziplinäres Zentrum für Molekulare Materialien (ICMM),
Bad Staffelstein, Germany, May 2010
6) R. Härtle, R. Volkovich, M. Thoss and U. Peskin
Vibronic Cooling Mechanisms in Molecular Junctions
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Regensburg, Germany, March 2010
7) R. Härtle
Electron-Hole Pair Creation Processes in Single-Molecule Junctions
seminar in the group of Prof. F. Marquardt,
Erlangen, Germany, February 2011
(invited)
8) R. Härtle, M. Butzin, O. Rubio-Pons and M. Thoss
How Vibrations Generate Electrical Current: Decoherence in Single-Molecule Junctions
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Dresden, Germany, March 2011
9) R. Härtle, M. Butzin, O. Rubio-Pons and M. Thoss
(invited)
Quenching Quantum Interference: How Vibrations Generate Electrical Current in a
Single-Molecule Contact
workshop on ’Quantum Transport in Nanoscale Molecular Systems’ at the Telluride
Science Research Center (TSRC),
Telluride, USA, August 2011
10) R. Härtle
(invited)
Vibronic Effects in Single-Molecule Junctions: Electron-Hole Pair Creation Processes
and Vibrationally Induced Decoherence
seminar in the group of Prof. L. Venkataraman,
New York, USA, August 2011
11) R. Härtle
The Role of Vibrations in Electron Transport through Single-Molecule Junctions
winter school of the Graduate School Molecular Science (GSMS),
Kirchberg, Austria, February 2012
12) S. Ballmann, R. Härtle, P. B. Coto, M. Thoss and H. B. Weber
Quantum Interference Effects in Single-Molecule Junctions
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Berlin, Germany, March 2012
13) R. Härtle, A. Erpenbeck and M. Thoss
Vibrationally Dependent Electron-Electron Interactions in Single-Molecule Junctions
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Berlin, Germany, March 2012
14) R. Härtle
Electron Transport through Single-Molecule Junctions: Role of Vibrations
seminar in the group of Prof. Lorente (Universidad de Autonoma),
Barcelona, Spain, July 2012
(invited)
15) R. Härtle
Electron Transport through Single-Molecule Junctions: Role of Vibrations
seminar in the group of Prof. Wimberger (Universität Heidelberg),
Heidelberg, Germany, July 2012
(invited)
POSTERS
1) R. Härtle, M. Thoss and W. Domcke
Vibrational Effects in Resonant Electron Transport through Molecular Junctions
Midterm Meeting of the Schwerpunktprogramm der deutschen Forschungsgemeinschaft
(DFG) Quantrans (SPP 1243),
Bremen, Germany, July 2007
2) R. Härtle, M. Thoss and W. Domcke
Vibrational Nonequilibrium Effects in Single-Molecule Conductance
workshop of the Computer Center Munich (LRZ) for users of the Linux-Cluster,
Munich, Germany, Dezember 2008
3) R. Härtle and M. Thoss
Vibrational Nonequilibrium Effects in Single-Molecule Conductance
workshop on ’Quantum Transport on the Molecular Scale’ of the Centre Européen de
Calcul Atomique et Moléculaire (CECAM),
Bremen, Germany, September 2009
4) O. Rubio-Pons, R. Härtle, J. Li and M. Thoss
Electron Transfer and Electron Transport in Molecular System at Metal Substrates: A
Theoretical Study
workshop of the Computer Center Munich (LRZ) for users of the National Supercomputer HLRB-II,
Munich, Germany, Dezember 2009
5) O. Rubio-Pons, R. Härtle and M. Thoss
Vibrational and Isomeric Effects in the Conductance of Biphenyl-Acetylene Molecular
Junctions
Symposium for Theoretical Chemistry (STC),
Münster, Germany, September 2010
6) M. Butzin, R. Härtle, O. Rubio-Pons and M. Thoss
Quantum Interference and Dephasing Due to Vibronic Coupling in a Single-Molecule
Junction
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Dresden, Germany, March 2011
7) C. Schinabeck, R. Härtle and M. Thoss
Large shot noise levels in single-molecule junctions due to electronic-vibrational coupling
spring meeting of the Deutsche Physikalische Gesellschaft (DPG),
Berlin, Germany, March 2012
8) R. Härtle, M. Butzin, S. Kurz, O. Rubio-Pons, P. B. Coto, S. Ballmann, H. B. Weber
and M. Thoss
Vibrationally Induced Decoherence in Single-Molecule Junctions
workshop on ’Quantum Transport in Molecular Nanostructures’ of the Centre Européen
de Calcul Atomique et Moléculaire (CECAM),
Dublin, Ireland, May 2012