Zobrazeno 1 - 10
of 11 162
pro vyhledávání: '"Dynamics of Molecules"'
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of diatomic mol
Externí odkaz:
http://arxiv.org/abs/2412.02873
Autor:
Preston, Riley J., Ke, Yaling, Rudge, Samuel L., Hertl, Nils, Borrelli, Raffaele, Maurer, Reinhard J., Thoss, Michael
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules from metal su
Externí odkaz:
http://arxiv.org/abs/2410.05142
Autor:
Ha, Jong-Kwon, MacDonell, Ryan J.
Understanding the coupled electron-nuclear dynamics in molecules induced by light-matter interactions is crucial for potential applications of photochemical processes, but it is challenging due to the high computational costs of exact quantum dynamic
Externí odkaz:
http://arxiv.org/abs/2409.04427
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum approaches. Pr
Externí odkaz:
http://arxiv.org/abs/2406.03329
Autor:
Rudge, Samuel L., Kaspar, Christoph, Grether, Robin L., Wolf, Steffen, Stock, Gerhard, Thoss, Michael
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees of freedo
Externí odkaz:
http://arxiv.org/abs/2402.13161
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network diabatic potenti
Externí odkaz:
http://arxiv.org/abs/2401.02316
We propose an approach to probe coherent spin-state dynamics of molecules using circularly polarized hard x-ray pulses. For the dynamically aligned nitric oxide molecules in a coherent superposition spin-orbit coupled electronic state that can be pre
Externí odkaz:
http://arxiv.org/abs/2401.00259
Autor:
Xue, Shan, Yang, Wenli, Li, Ping, Zhang, Yuxuan, Ding, Pengji, Zhao, Song-Feng, Du, Hongchuan, Le, Anh-Thu
Open-system density matrix methods typically employ incoherent population injection to investigate the postionization dynamics in strong laser fields. The presence of coherence injection has long been a subject of debate. In this context, we introduc
Externí odkaz:
http://arxiv.org/abs/2311.11242