Mainz 2017 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 16: Posters 3: Experimental Techniques and Theoretical Approaches
MO 16.20: Poster
Donnerstag, 9. März 2017, 17:00–19:00, P OG1
Generalization of the Davydov Ansatz — •Michael Werther1,2 and Frank Großmann1 — 1TU Dresden, Institut für Theoretische Physik, Zellescher Weg 17, 01069 Dresden — 2Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Straße 38, 01187 Dresden
The Davydov Ansatz, originally introduced to study transport of bio-logical energy in proteins by Davydov and co-workers[1], is an efficient numerical tool for approximate solution of the Schrödinger-equation for different Hamiltonians. In recent works the D1-Ansatz has been successfully applied to the spin boson model as well as the Holstein molecular crystal model.[2] For strong coupling the D1-Ansatz wave function can only insufficiently describe the dynamics of the system, according to its fixed phase space width. Here we propose an extension by adding a further degree of freedom which enables squeezing in phase space.[3] The Dirac-Frenkel variational principle is applied to establish equations of motion for the parameters. First numerical results, executed for the prototype system with one oscillator, show a considerable improvement especially for strong coupling. This allows for an improved description of systems with many oscillators. As an outlook we present how the Davydov Ansatz can be used to include temperature effects into these models for strong coupling.
[1] A.S. Davydov, N.I. Kislukha, Phys. Status Solidi B 59 (1973) 465.
[2] K.-W. Sun et.al., J. Chem. Phys. 142 (2015) 212448
[3] F. Grossmann et.al., Chem. Phys. (2016), in press