MBI staff member
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Dr. Martin Richter

richter [at] mbi-berlin.de

+49 30 6392 1413

Postdoc

Member of:
Junior Group Biomolecular Dynamics

Member of Projects:
1.1 Fundamentals of Extreme Photonics
3.1 Dynamics of Condensed Phase Molecular Systems

 

Research Topic


Short introduction:


Simulation of 2D Spectra

We develope an algorithm for the simulation of nonlinear 2D spectra of molecular systems in the UV-Vis spectral region from atomistic molecular dynamics trajectories subject to non-adiabatic relaxation. To achieve this, we combine the nonlinear exciton propagation protocol, that relies on a quasiparticle approach with the surface hopping methodology to account for quantum-classical feedback during the dynamics. Phenomena like dynamic Stokes shift due to nuclear relaxation, spectral diffusion and population transfer among electronic states are thus naturally included. The algorithm can be applied to a variety of systems ranging from simple two-state models to complex organic molecules like the bichromophore diphenylmethane.

Efficient Path Integral Dynamics

Systems, where a fully atomistic treatment is not feasible, can be modelled as dissipative quantum systems coupled to a classical environment. Time-dependent properties and observables such as spectra can then be obtained from the evolution of the reduced density matrix. A versatile method for the time-dependent simulation of such systems is the QUasi-Adiabatic Path Integral (QUAPI) approach. We develope a powerful parallel implementation of QUAPI including further methodological advances that allow to speed up simulations by several orders of magnitude. This is achieved by Mask Assisted Coarse Graining of the Influence Coefficients (MACGIC-QUAPI) and inclusion of low scaling sorting and merging algorithms in on-the-fly path selection. The MACGIC-QUAPI method successfully interpolates between different regimes of excitation energy and electron transfer. It can be applied to large systems like a fully coupled 24-state Fenna-Mathews-Olsen complex and converges to the exact results as comparison to high-level hierarchical equations of motion calculations reveals. Furthermore, the algorithmic structure allows for efficient parallelization on modern high-performance computing hardware.

 



Curriculum vitae


  • 2015 Loschmidt Award of the Austrian Chemical Physical Society
  • 11/2014 - present: Postdoc in the Junior Group Biomolecular Dynamics (group leader: Dr. B. P. Fingerhut)
    Max Born Institute, Berlin, Germany
  • 10/2010 - 10/2014: PhD Thesis with Prof. L. González
    'Femtosecond dynamics of DNA/RNA nucleobases after UV excitation including spin-orbit couplings'
    Friedrich Schiller University, Jena, Germany (10/2010 - 06/2013)
    University of Vienna, Vienna, Austria (07/2013 - 10/2014)
  • 01/2010 - 09/2010: Diploma Thesis 'Semiclassical molecular dynamics including spin-orbit coupling and field induced state hopping'
    Friedrich Schiller University, Jena, Germany
  • 10/2005 - 09/2010: Chemistry studies (Diplom)
    Friedrich Schiller University, Jena, Germany

 

Publications

Publications at MBI:

  • Coarse-grained representation of the quasi adiabatic propagator path integral for the treatment of non-Markovian long-time bath memory
    M. Richter, Benjamin P. Fingerhut
    J. Chem. Phys., 146, 214101 (2017)
  • Faraday Discussion: Reaction Rate Theory
    Participation in Faraday Discuss., 195, 139-169 (2016) and Faraday Discuss., 195, 311-344 (2016)
  • Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum- Classical Feedback in Nonlinear Exciton Propagation
    M. Richter, Benjamin P. Fingerhut
    J. Chem. Theory Comput., 12, 3284-3294 (2016)

List of own publications with no relation to MBI:

  • The DNA nucleobase thymine in motion - Intersystem crossing simulated with surface hopping
    S. Mai, M. Richter, P. Marquetand, L. González
    Chem. Phys., 482, 9-15 (2017)
  • Ultrafast Intersystem Crossing in SO2 and Nucleobases
    S. Mai, M. Richter, P. Marquetand, L. González
    in K. Yamanouchi, S. Cundiff, R. de Vivie-Riedle, M. Kuwata-Gonokami and L. DiMauro (Eds.):
    Ultrafast Phenomena XIX, Springer Proceedings in Physics, 162, 509-513 (2015)
  • Excitation of Nucleobases from a Computational Perspective II: Dynamics
    S. Mai, M. Richter, P. Marquetand, L. González
    in M. Barbatti, A. C. Borin, and S. Ullrich (Eds.):
    Photoinduced Phenomena in Nucleic Acids I, Topics in Current Chemistry, 355, 99-153 (2015)
  • Ultrafast Intersystem Crossing Dynamics in Uracil Unravelled by Ab Initio Molecular Dynamics
    M. Richter, S. Mai, P. Marquetand, and L. González
    Phys. Chem. Chem. Phys., 16, 24423-24436 (2014)
  • Ultrafast laser-induced processes described by ab initio molecular dynamics
    L. González, P. Marquetand, M. Richter, J. González-Vázquez, I. Sola
    in R. de Nalda and L. Banares (Eds):
    Ultrafast phenomena in molecular sciences, Springer Series Chem. 107, 145 - 170, (2014)
  • A singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
    S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, and L. González
    Chem. Phys. Chem., 14, 2920-2931 (2013)
  • Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
    M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, and L. González
    J. Phys. Chem. Lett., 3, 3090-3095 (2012)
  • Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses
    J. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, and L. González
    J. Phys. Chem. A, 116, 2800-2807 (2012)
  • Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
    P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, and L. González
    Faraday Discussions, 153, 261-273 (2011)
  • SHARC - ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings
    M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, and L. González
    J. Chem. Theory Comput., 7, 1253-1258, (2011)
  • Novel Cellulose-based Polyelectrolytes Synthesized via Click Reaction
    A. Koschella, M. Richter, Th. Heinze
    Carbohydrate Research, 345, 1028-1033, (2010)