Accelerating the calculation of time-resolved electronic spectra with the cellular dephasing representation
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
Initial value representations are constructed to avoid the search for trajectories that are only defined in semiclassical approximations by their boundary conditions. We show how to incorporate these procedures within the full Weyl representation, so that ...
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be ...
CONSPECTUS: The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properti ...
Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...
We derive a somewhat crude, yet very efficient semiclassical approximation for computing nonadiabatic spectra. The resulting method, which is a generalization of the multiple-surface dephasing representation, includes quantum effects through interference o ...
We recently showed that the dephasing representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. Šulc and J. Vaníček, Mol. Phys. 110, 945 (2012)]. Here, we fo ...
This thesis is focused on classical and semiclassical approximations of a specific quantum time correlation function, the “quantum fidelity.” Namely, we rigorously study the efficiency of a continuous class of algorithms for the evaluation of its classical ...
Time-resolved electronic spectra can be obtained as the Fourier transform of a special type of time correlation function known as fidelity amplitude, which, in turn, can be evaluated approximately and efficiently with the dephasing representation. Here we ...
The Wigner phase operator (WPO) is identified as an operator valued measure (OVM) and its eigenstates are obtained. An operator satisfying the canonical commutation relation with the Wigner phase operator is also constructed and this establishes a Wigner d ...
X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...
