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Surface hop** without momentum jumps: A quantum-trajectory-based approach to nonadiabatic dynamics
We describe a new method for simulating nonadiabatic dynamics using stochastic
trajectories. The method, which we call quantum trajectory surface hop** (QTSH), is a …
trajectories. The method, which we call quantum trajectory surface hop** (QTSH), is a …
An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal …
We show the exact expression of the quantum mechanical time correlation function in the
phase space formulation of quantum mechanics. The trajectory-based dynamics that …
phase space formulation of quantum mechanics. The trajectory-based dynamics that …
Classical and nonclassical effects in surface hop** methodology for simulating coupled electronic-nuclear dynamics
In this paper, we analyze the detailed quantum-classical behavior of two alternative
approaches to simulating molecular dynamics with electronic transitions: the popular fewest …
approaches to simulating molecular dynamics with electronic transitions: the popular fewest …
Entangled trajectory molecular dynamics in multidimensional systems: Two-dimensional quantum tunneling through the Eckart barrier
In this paper, we extend the entangled trajectory molecular dynamics (ETMD) method to
multidimensional systems. The integrodifferential form of the evolution equation for the …
multidimensional systems. The integrodifferential form of the evolution equation for the …
Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics
We show two more approaches for generating trajectory-based dynamics in the phase
space formulation of quantum mechanics:“equilibrium continuity dynamics”(ECD) in the …
space formulation of quantum mechanics:“equilibrium continuity dynamics”(ECD) in the …
Nonadiabatic dynamics in the semiclassical Liouville representation: Locality, transformation theory, and the energy budget
In this paper, we revisit the semiclassical Liouville approach to describing molecular
dynamics with electronic transitions using classical trajectories. Key features of the …
dynamics with electronic transitions using classical trajectories. Key features of the …
[HTML][HTML] Communication: Fully coherent quantum state hop**
In this paper, we describe a new and fully coherent stochastic surface hop** method for
simulating mixed quantum-classical systems. We illustrate the approach on the simple but …
simulating mixed quantum-classical systems. We illustrate the approach on the simple but …
Complex-valued derivative propagation method with approximate Bohmian trajectories for quantum barrier scattering
Abstract The complex quantum Hamilton–Jacobi equation for the complex action is
approximately solved by propagating individual Bohmian trajectories in real space …
approximately solved by propagating individual Bohmian trajectories in real space …
H2O photodissociation in the first absorption band: Entangled trajectory molecular dynamics method
H 2 O photodissociation in its first absorption band using entangled trajectory molecular
dynamics method. We compare our results of entangled trajectories with exact quantum …
dynamics method. We compare our results of entangled trajectories with exact quantum …
Toward a quantum trajectory-based rate theory
We describe a new approach to incorporating quantum effects into chemical reaction rate
theory using quantum trajectories. Our development is based on the entangled trajectory …
theory using quantum trajectories. Our development is based on the entangled trajectory …