Zobrazeno 1 - 10
of 790
pro vyhledávání: '"P. Vaníček"'
Hagedorn wavepackets have been used with local harmonic approximation to partially capture the anharmonic effects on single vibronic level (SVL) spectra in model potentials. To make the Hagedorn approach practical for realistic anharmonic polyatomic
Externí odkaz:
http://arxiv.org/abs/2409.01862
Hagedorn wavepacket dynamics yields exact single vibronic level (SVL) fluorescence spectra from any initial vibrational level in displaced, squeezed, and Duschinsky-rotated global harmonic models. Real molecules, however, have anharmonic potential en
Externí odkaz:
http://arxiv.org/abs/2408.11991
When computing quantum-mechanical observables, the ``curse of dimensionality'' limits the naive approach that uses the quantum-mechanical wavefunction. The semiclassical Herman--Kluk propagator mitigates this curse by employing a grid-free ansatz to
Externí odkaz:
http://arxiv.org/abs/2408.00130
Autor:
Vaníček, Jiří J. L., Zhang, Zhan Tong
Hagedorn functions are carefully constructed generalizations of Hermite functions to the setting of many-dimensional squeezed and coupled harmonic systems. Wavepackets formed by superpositions of Hagedorn functions have been successfully used to solv
Externí odkaz:
http://arxiv.org/abs/2405.07880
Autor:
Zhang, Zhan Tong, Vaníček, Jiří J. L.
Single vibronic level (SVL) fluorescence spectroscopy contributes to the understanding of molecular vibrational structures and relaxation processes. Here, we present a practical method for computing SVL fluorescence spectra of polyatomic molecules fr
Externí odkaz:
http://arxiv.org/abs/2403.00702
Autor:
Zhang, Zhan Tong, Vaníček, Jiří J. L.
Publikováno v:
J. Chem. Phys. 161, 111101 (2024)
In single vibronic level (SVL) fluorescence experiments, the electronically excited initial state is also excited in one or several vibrational modes. Whereas computing all contributing Franck-Condon factors individually becomes impractical in large
Externí odkaz:
http://arxiv.org/abs/2403.00577
Coherent superposition of electronic states, created by ionizing a molecule, can initiate ultrafast dynamics of the electron density. Correlation between nuclear and electron motions, however, typically dissipates the electronic coherence in only a f
Externí odkaz:
http://arxiv.org/abs/2401.01999
Autor:
Zhang, Zhan Tong, Vaníček, Jiří J. L.
Publikováno v:
J. Chem. Phys. 160, 084103 (2024)
We present a numerically exact approach for evaluating vibrationally resolved electronic spectra at finite temperatures using the coherence thermofield dynamics. In this method, which avoids implementing an algorithm for solving the von Neumann equat
Externí odkaz:
http://arxiv.org/abs/2311.10004
Publikováno v:
J. Chem. Phys. 160, 044113 (2024)
Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for quantum simulations of high-dimensional systems with low anharmonicity. Compared to Heller's original local harmonic method, the variational Gaussian wavepacket dy
Externí odkaz:
http://arxiv.org/abs/2310.05633
Autor:
Fišera Tomáš, Vaníček Bernard
Publikováno v:
TalTech Journal of European Studies, Vol 14, Iss 2, Pp 26-48 (2024)
Despite the growing interest in the impact of economic crises on regional labour markets, innovation, and regional resilience, the relationship between these economic aspects remains under-researched in the context of these crises. This research aims
Externí odkaz:
https://doaj.org/article/6fa29a7d2a1a4254bfc39fe563bed977
