Progress in the theory of mixed quantum-classical dynamics
R Kapral - Annu. Rev. Phys. Chem., 2006 - annualreviews.org
▪ Abstract Quantum-classical Liouville dynamics can be used to study the properties of open
quantum systems that are coupled to bath or environmental degrees of freedom whose …
quantum systems that are coupled to bath or environmental degrees of freedom whose …
Quantum dynamics in open quantum-classical systems
R Kapral - Journal of Physics: Condensed Matter, 2015 - iopscience.iop.org
Often quantum systems are not isolated and interactions with their environments must be
taken into account. In such open quantum systems these environmental interactions can …
taken into account. In such open quantum systems these environmental interactions can …
Classical description of nonadiabatic quantum dynamics
II. Molecular Systems A. Model Hamiltonian B. Observables of Interest C. Model Systems 1.
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …
Model I: S2→ S1 Internal Conversion in Pyrazine 2. Model II: eC→ eB→ eX Internal …
[HTML][HTML] Surface hop**, transition state theory, and decoherence. II. Thermal rate constants and detailed balance
We investigate a simple approach to compute a non-adiabatic thermal rate constant using
the fewest switches surface hop** (FSSH) dynamics. We study the effects of both …
the fewest switches surface hop** (FSSH) dynamics. We study the effects of both …
Ultrafast nonadiabatic dynamics of singlet fission: Quantum dynamics with the multilayer multiconfigurational time-dependent Hartree (ML-MCTDH) method
J Zheng, Y **e, S Jiang, Z Lan - The Journal of Physical Chemistry …, 2016 - ACS Publications
Singlet fission (SF) is supposed to potentially improve the efficiency of solar energy
conversion in organic photovoltaic systems. The multilayer multiconfigurational time …
conversion in organic photovoltaic systems. The multilayer multiconfigurational time …
A Quantum–Classical Model of Brain Dynamics
The study of the human psyche has elucidated a bipartite structure of logic reflecting the
quantum–classical nature of the world. Accordingly, we posited an approach toward …
quantum–classical nature of the world. Accordingly, we posited an approach toward …
Quantum-classical Liouville dynamics of nonadiabatic proton transfer
G Hanna, R Kapral - The Journal of chemical physics, 2005 - pubs.aip.org
A proton transfer reaction in a linear hydrogen-bonded complex dissolved in a polar solvent
is studied using mixed quantum-classical Liouville dynamics. In this system, the proton is …
is studied using mixed quantum-classical Liouville dynamics. In this system, the proton is …
[HTML][HTML] On simulating the dynamics of electronic populations and coherences via quantum master equations based on treating off-diagonal electronic coupling terms …
Quantum master equations provide a general framework for describing the dynamics of
electronic observables within a complex molecular system. One particular family of such …
electronic observables within a complex molecular system. One particular family of such …
Simulating quantum dynamics in classical environments
Methods for simulating the dynamics of composite systems, where part of the system is
treated quantum mechanically and its environment is treated classically, are discussed …
treated quantum mechanically and its environment is treated classically, are discussed …
Quasi-Lie brackets and the breaking of time-translation symmetry for quantum systems embedded in classical baths
Many open quantum systems encountered in both natural and synthetic situations are
embedded in classical-like baths. Often, the bath degrees of freedom may be represented in …
embedded in classical-like baths. Often, the bath degrees of freedom may be represented in …