Classical molecular dynamics and (non-)linear spectroscopy

People

Project coordinator: Sergei Ivanov
Co-workers: Fabian Gottwald, Sven Karsten, Tobias Zentel

Project description

In the last decade, classical molecular dynamics (MD) methods became routine to probe time-dependent evolution of the system studied. In a nutshell, atoms, represented by point particles are moving on the potential energy surface according to Hamilton (Newton) equations of motion. Observables are then calculated as ensemble and/or time averages. Despite the apparent simplicity, MD methods turn out to be extremely robust and useful, covering timescales up to microseconds with systems of more than 10 million atoms. Spectra in this context can be calculated as Fourier-transformed correlation functions from equilibrium or non-equilibrium simulations. In the former approach the laser fields are treated as perturbations, whereas in the latter one they are modeled explicitly. MD is employed as a workinghorse in many other projects of our group (Imaginary PI, GLE, Semiclassics, Free Energy Methods).

Publications

  1. S. D. Ivanov, A. Witt, D. Marx 
    PhysChemChemPhys 15, 10270 (2013) [LINK]
    Theoretical Spectroscopy from Molecular Dynamics: Theory and Application to CH5+ and its Isotopologues
  2. G. Mathias, S. D. Ivanov, A. Witt, M. D. Baer, D. Marx
    J. Chem. Theory Comput. 8, 224 (2012) [LINK]
    Infrared spectroscopy of fluxional molecules from (ab initio) molecular dynamics: Resolving large-amplitude motion, multiple conformations, and permutational symmetries
  3. S. D. Ivanov, O. Asvany, A. Witt, E. Hugo, G. Mathias, B. Redlich, D. Marx, S. Schlemmer
    Nature Chemistry 2, 298-302 (2010) [LINK]
    Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues