Zobrazeno 1 - 10
of 50
pro vyhledávání: '"Runeson, Johan E."'
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this method pr
Externí odkaz:
http://arxiv.org/abs/2406.19851
Autor:
Hutton, Lewis, Carrascosa, Andres Moreno, Prentice, Andrew W., Simmermacher, Mats, Runeson, Johan E., Paterson, Martin J., Kirrander, Adam
Publikováno v:
J. Chem. Phys. 160, 204307 (2024)
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cycl
Externí odkaz:
http://arxiv.org/abs/2402.10195
Publikováno v:
Phys. Chem. Chem. Phys. 26, 4929 (2024)
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the F\"orster and Redfield theories of excitation energy transfer. Whereas F\"orster theory relies on weak coupling between chromophores, and Redfield theo
Externí odkaz:
http://arxiv.org/abs/2312.03783
A common strategy to simulate mixed quantum-classical dynamics is by propagating classical trajectories with mapping variables, often using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian or the related spin-mapping approach. When mapping the quantum
Externí odkaz:
http://arxiv.org/abs/2306.16164
Publikováno v:
J. Chem. Phys. 159 (2023) 094115
We describe a multiple electronic state adaptation of the mapping approach to surface hopping introduced recently by Mannouch and Richardson (J. Chem. Phys. 158, 104111 (2023)). This adaptation treats populations and coherences on an equal footing an
Externí odkaz:
http://arxiv.org/abs/2305.08835
Recent experiments in polariton chemistry have demonstrated that reaction rates can be modified by vibrational strong coupling to an optical cavity mode. Importantly, this modification only occurs when the frequency of the cavity mode is tuned to clo
Externí odkaz:
http://arxiv.org/abs/2305.07296
Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-standing problem of these methods is their lack of detailed balance, meani
Externí odkaz:
http://arxiv.org/abs/2212.02382
Publikováno v:
Phys. Rev. Lett. 12, 250403 (2021)
A long-standing challenge in mixed quantum-classical trajectory simulations is the treatment of entanglement between the classical and quantal degrees of freedom. We present a novel approach which describes the emergence of entangled states entirely
Externí odkaz:
http://arxiv.org/abs/2105.02075
Publikováno v:
J. Chem. Phys. 152, 084110 (2020)
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment [J. Chem. Phys. 151, 044119 (2019)] based on the well-known quantum equivalence between a two-level system and a spin-
Externí odkaz:
http://arxiv.org/abs/1912.10906
Publikováno v:
J. Chem. Phys. 151, 044119 (2019)
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we construct a cl
Externí odkaz:
http://arxiv.org/abs/1904.08293