Michael Thoss

TL;DR: In this paper, a multilayer formulation of the multiconfiguration time-dependent Hartree (MCTDH) theory is presented, where the single-particle (SP) functions in the original MCTDH method are further expressed employing a timedependent multi-figurational expansion, and the Dirac-Frenkel variational principle is applied to optimally determine the equations of motion.

TL;DR: In this article, a semiclassical approach is presented that allows us to extend the usual Van Vleck-Gutzwiller formulation to the description of nonadiabatic quantum dynamics on coupled potential energy surfaces.

TL;DR: It is demonstrated that the proximity and sufficient coupling through bond or space in pentacene dimers is enough to induce intramolecular SF where two triplets are generated on one molecule.

TL;DR: In this article, a theoretical formulation for nonadiabatic quantum dynamics on coupled potential-energy surfaces is proposed, where the problem of a classical treatment of discrete quantum degrees of freedom (DoF) such as electronic states is bypassed by transforming the discrete quantum variables to continuous variables, and the mapping approach is composed of two steps: an exact quantum-mechanical transformation of discrete onto continuous DoF and a standard semiclassical treatment of the resulting dynamical problem.

TL;DR: In this paper, Wang et al. applied the self-consistent hybrid approach to the spin-boson problem with Debye spectral density as a model for electron-transfer reactions in a solvent exhibiting Debye dielectric relaxation.