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Theoretical exploration of ultrafast dynamics in atomic clusters: Analysis and control
V Bonačić-Koutecký, R Mitrić - Chemical reviews, 2005 - ACS Publications
Theoretical investigations of femtosecond dynamical processes in elemental clusters and
their active control by designed light fields are of fundamental importance for learning how …
their active control by designed light fields are of fundamental importance for learning how …
Introductory lecture: Nonadiabatic effects in chemical dynamics
Recent progress in the theoretical treatment of electronically nonadiabatic processes is
discussed. First we discuss the generalized Born–Oppenheimer approximation, which …
discussed. First we discuss the generalized Born–Oppenheimer approximation, which …
Fewest-switches with time uncertainty: A modified trajectory surface-hop** algorithm with better accuracy for classically forbidden electronic transitions
We present a modification of Tully's fewest-switches (TFS) trajectory surface-hop**
algorithm (also called molecular dynamics with quantum transitions) that is called the fewest …
algorithm (also called molecular dynamics with quantum transitions) that is called the fewest …
Wave-packet interferometry and molecular state reconstruction: Spectroscopic adventures on the left-hand side of the Schrödinger equation
JA Cina - Annu. Rev. Phys. Chem., 2008 - annualreviews.org
This article summarizes theoretical studies of molecular state determination by wave-packet
interferometry (WPI) and recounts some recent experimental applications of molecular WPI …
interferometry (WPI) and recounts some recent experimental applications of molecular WPI …
Nonadiabatic dynamics with coupled trajectories
In this paper, we discuss coupled-trajectory schemes for molecular-dynamics simulations of
excited-state processes. New coupled-trajectory strategies to capture decoherence effects …
excited-state processes. New coupled-trajectory strategies to capture decoherence effects …
Surface hop** by consensus
We present a new stochastic surface hop** method for modeling molecular dynamics with
electronic transitions. The approach, consensus surface hop** (CSH), is a numerical …
electronic transitions. The approach, consensus surface hop** (CSH), is a numerical …
Nonadiabatic dynamics with classical trajectories: The problem of an initial coherent superposition of electronic states
Advances in coherent light sources and development of pump–probe techniques in recent
decades have opened the way to study electronic motion in its natural time scale. When an …
decades have opened the way to study electronic motion in its natural time scale. When an …
A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
We show that the mixed quantum-classical Liouville equation is equivalent to linearizing the
forward-backward action in the influence functional. Derivations are provided in terms of …
forward-backward action in the influence functional. Derivations are provided in terms of …
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 …
Applying direct molecular dynamics to non‐adiabatic systems
In large molecules, the electronic ground‐state and the first excited state are degenerate in
many nuclear configurations. At these configurations, termed conical intersections …
many nuclear configurations. At these configurations, termed conical intersections …