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
- Multi-scale methods
- Reduced density-matrix theory, hierarchical quantum master equations
Selected Publications
W. Dou, J. Bätge, A. Levy and M. Thoss
Universal approach to quantum thermodynamics of strongly coupled systems under nonequlibrium conditions and external driving
Phys. Rev. B 101, 184304 (2020) DOI: 10.1103/PhysRevB.101.184304
C. Schinabeck and M. Thoss
Hierarchical quantum master equation approach to current fluctuations in nonequilibrium charge transport through nanosystems
Phys. Rev. B 101, 075422 (2020) DOI: 10.1103/PhysRevB.101.075422
A. Erpenbeck and M. Thoss
Hierarchical quantum master equation approach to vibronic reaction dynamics at metal surfaces
J. Chem. Phys. 151 191101 (2019) DOI: 10.1063/1.5128206
L. Kidon, H. Wang, M. Thoss, and E. Rabani
On the memory kernel and the reduced system propagator
J. Chem. Phys. 149, 104105 (2018) DOI: 10.1063/1.5047446
A. Erpenbeck, C. Hertlein, C. Schinabeck, and M. Thoss
Extending the hierarchical quantum master equation approach to low temperatures and realistic band structures
J. Chem. Phys. 149, 064106 (2018) DOI: 10.1063/1.5041716
A. Erpenbeck, C. Schinabeck, U. Peskin, and M. Thoss
Current-induced bond rupture in single-molecule junctions
Phys. Rev. B 97, 235452 (2018) DOI: 10.1103/PhysRevB.97.235452
S. Leitherer, C. M. Jäger, A. Krause, M. Halik, T. Clark, and M. Thoss
Simulation of Charge Transport in Organic Semiconductors: A Time-Dependent Multiscale Method Based on Non-Equilibrium Green’s Functions
Phys. Rev. Mat. 1, 064601 (2017) DOI: 10.1103/PhysRevMaterials.1.064601
C. Schinabeck, A. Erpenbeck, R. Härtle, M. Thoss
Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems
Phys. Rev. B 94, 201407(R) (2016) DOI: 10.1103/PhysRevB.94.201407
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
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
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)
