Generalized Langevin dynamics
People
Project coordinator: Sergei Ivanov
Co-worker: Fabian Gottwald
Project description
Many physical processes in molecular systems are significantly influenced by the environment. The description of these open systems is challenging since the number of environmental degrees of freedom (DOFs) can approach a macroscopically large value (1023). Following this large set of environmental DOFs via explicit molecular dynamics simulations is unfeasible even with modern computers. In order to reduce the numerical effort one can perform a so-called system-bath partitioning where a subset of DOFs, referred to as system, is selected to be followed explicitly whereas others, referred to as bath, are viewed as irrelevant and are treated implicitly via spectral density functions. This provides a unified framework for a quantum-classical comparison if a realistic system can be mapped on a system-bath model. The open system can be thereby treated quantum-mechanically by, e.g., HEOM, real-time PIs or classically via Generalized Langevin dynamics.
Publications
- F. Gottwald, M. Bonfanti, R. Martinazzo, S. D. Ivanov, O. Kühn
Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene
Journal of Chemical Physics 145, 1126101 (2016) [LINK] - F. Gottwald, S. D. Ivanov, O. Kühn
Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials
Journal of Chemical Physics 144, 164102 (2016) [LINK] - F. Gottwald, S. Karsten, S. D. Ivanov, O. Kühn
Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations
Journal of Chemical Physics 142, 244110 (2015) [LINK] - F. Gottwald, S. D. Ivanov, O. Kühn
Applicability of the Caldeira–Leggett Model to Vibrational Spectroscopy in Solution
Journal of Physical Chemistry Letters 6, 2722 (2015) [LINK] - Fabian Gottwald (Master Thesis, 2014) [LINK]
Vibrational Spectroscopy via Generalized Langevin Dynamics: Applicability and Beyond