Theoretical methods


Development and application of accurate methods to describe correlated quantum dynamics and quantum transport in nanostructures, surfaces, interfaces and molecular system 

  • nonequilibrium Green's functions
  • quantum dynamical multiconfiguration methods
  • semiclassical methods
  • mixed-quantum classical approaches
  • reduced density-matrix theory, master equations, hierarchy equations

Selected Publications:

A. Erpenbeck, R. Härtle, M. Thoss 
Effect of nonadiabatic electronic-vibrational interactions on the transport properties of single-molecule junctions
Phys. Rev. B 91, 195418 (2015) doi: 10.1103/PhysRevB.91.195418 

Jingrui Li, Ivan Kondov, Haobin Wang and Michael Thoss 
Quantum dynamical simulation of photoinduced electron transfer processes in dye–semiconductor systems: Theory and application to coumarin 343 at TiO2
J. Phys.: Condens. Matter 27, 134202 (2015) doi: 10.1088/0953-8984/27/13/134202 

Jeremy O. Richardson and Michael Thoss 
Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory 
J. Chem. Phys. 141, 074106 (2014) doi: 10.1063/1.4892865 

C. Schinabeck, R. Härtle, H. B. Weber, and M. Thoss 
Current noise in single-molecule junctions induced by electronic-vibrational coupling
Phys. Rev. B 90, 075409 (2014) doi: 10.1103/PhysRevB.90.075409 

Eli Y. Wilner, Haobin Wang, Michael Thoss and Eran Rabani 
Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state 
Phys. Rev. B 89, 205129 (2014) doi: 10.1103/PhysRevB.89.205129 

Susanne Leitherer, Christof M. Jäger, Marcus Halik, Tim Clark and Michael Thoss 
Modeling charge transport in C60-based self-assembled monolayers for applications in field-effect transistors
J. Chem. Phys. 140, 204702 (2014) doi: 10.1063/1.4876035 

Bin Li, Eli Y. Wilner, Michael Thoss, Eran Rabani and William H. Miller 
A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions 
J. Chem. Phys. 140, 104110 (2014) doi: 10.1063/1.4867789 

Jeremy O. Richardson and Michael Thoss
Communication: Nonadiabatic ring-polymer molecular dynamics 
J. Chem. Phys. 139, 031102 (2013) doi: 10.1063/1.4816124 

Haobin Wang and Michael Thoss
Numerically exact, time-dependent study of correlated electron transport in model molecular junctions 
J. Chem. Phys. 138 , 134704 (2013) doi: 10.1063/1.4798404 

Haobin Wang and Michael Thoss
Multilayer Multiconfiguration Time-Dependent Hartree Study of 
Vibrationally Coupled Electron Transport Using the Scattering-State Representation 
J. Phys. Chem. A 117, (2013) doi: 10.1021/jp401464b 

K.A. Velizhanin, M. Thoss and H. Wang 
Meir-Wingreen formula for heat transport in a spin-boson nanojunction model 
J. Chem. Phys. 133, 084503 (2010) doi:10.1063/1.3483127

H. Wang and M. Thoss 
Numerically exact quantum dynamics for indistinguishable particles: 
The multilayer multiconfiguration time-dependent Hartree theory in second quantization representation 
J. Chem. Phys. 131, 024114 (2009) doi: 10.1063/1.3173823

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)

H. Wang, D.E. Skinner, and M. Thoss
Calculation of Reactive Flux Correlation Functions for Systems in a Condensed Phase Environment: A Multilayer Multi-Configuration Time-Dependent Hartree Approach 
J. Chem. Phys. 125, 174502 (2006)

G. Stock and M. Thoss 
Classical Description of Nonadiabatic Quantum Dynamics 
Adv. Chem. Phys. 131, 243 (2005)

M. Thoss and H. Wang 
Semiclassical Description of Molecular Dynamics Based on Initial-Value Representation Methods 
Ann. Rev. Phys. Chem. 55 , 299 (2004)

H. Wang and M. Thoss 
Multi-Layer Formulation of the Multi-Configuration Time-Dependent Hartree Theory 
J. Chem. Phys. 119, 1289 (2003)

H. Wang, M. Thoss, and W. H. Miller 
Systematic Convergence in the Dynamical Hybrid Approach for Complex Systems: A Numerically Exact Methodology 
J. Chem. Phys. 115, 2979 (2001)

M. Thoss, H. Wang, and W.H. Miller 
Generalized Forward-Backward Initial Value Representation for the Calculation of Correlation Functions in Complex Systems 
J. Chem. Phys. 114, 9220 (2001)

M. Thoss and G. Stock 
Mapping Approach to the Semiclassical Description of Nonadiabatic Quantum Dynamics 
Phys. Rev. A 59, 64 (1999)