Related papers: Herman-Kluk-Like Semi-Classical Initial-Value Repr…
Using phase-space complexification, an Initial Value Representation (IVR) for the semiclassical propagator in position space is obtained as a composition of inverse Segal-Bargmann (S-B) transforms of the semiclassical coherent state…
The semiclassical Double Herman-Kluk Initial Value Representation is an accurate approach to computing quantum real time correlation functions, but its applications are limited by the need to evaluate an oscillatory integral. In previous…
We assess the suitability of quantum and semiclassical initial value representations, exemplified by the coupled coherent states (CCS) method and the Herman Kluk (HK) propagator, respectively, for modeling the dynamics of an electronic wave…
Recent experimental progress using ultracold gases in optical lattices necessitates a quantitative theoretical description for a significant number of bosons. In the present paper, we investigate if time-dependent semiclassical initial…
For two Coulombically interacting electrons in a quantum dot with harmonic confinement and a constant magnetic field, we show that time-dependent semiclassical calculations using the Herman-Kluk initial value representation of the…
A mixed semiclassical initial value representation expression for spectroscopic calculations is derived. The formulation takes advantage of the time-averaging filtering and the hierarchical properties of different trajectory based…
Based on the integral representation of the semiclassical propagator of Herman and Kluk (HK), and in the limit of high temperatures, we formulate a hybrid expression for the correlation function of infrared spectroscopy. This is achieved by…
For a subquadratic symbol $H$ on $\R^d\times\R^d = T^*(\R^d)$, the quantum propagator of the time dependent Schr\"odinger equation $i\hbar\frac{\partial\psi}{\partial t} = \hat H\psi$ is a Semiclassical Fourier-Integral Operator when $\hat…
Quantized systems whose underlying classical dynamics possess an elaborate mixture of regular and chaotic motion can exhibit rather subtle long-time quantum transport phenomena. In a short wavelength regime where semiclassical theories are…
Quantum trajectories, originating from the de Broglie-Bohm (dBB) hydrodynamic description of quantum mechanics, are used to construct time-correlation functions in an initial value representation (IVR). The formulation is fully quantum…
We show that a single change in the derivation of the linearized semiclassical-initial value representation (LSC-IVR or classical Wigner approximation) results in a classical dynamics which conserves the quantum Boltzmann distribution. We…
Mixed Quantum Classical (MQC)-IVR is a recently introduced semiclassical framework that allows for selective quantization of the modes of a complex system. In the quantum limit, MQC reproduces the semiclassical Double Herman-Kluk IVR…
A method for carrying out semiclassical initial value representation calculations using first-principles molecular dynamics (FP-SC-IVR) is presented. This method can extract the full vibrational power spectrum of carbon dioxide from a…
We construct a representation of the coherent state path integral using the Weyl symbol of the Hamiltonian operator. This representation is very different from the usual path integral forms suggested by Klauder and Skagerstan in…
We study the intramolecular vibrational energy redistribution (IVR) dynamics of an effective spectroscopic Hamiltonian describing the four coupled high frequency modes of CDBrClF. The IVR dynamics ensuing from nearly isoenergetic…
This paper is devoted to the construction of approximations of the propagator associated with a semi-classical matrix-valued Schr\"odinger operator with symbol presenting smooth eigenvalues crossings. Inspired by the approach of the…
We extend our recently developed semiclassical strong-field Herman-Kluk propagator (SFHK) method to calculate high-order harmonic generation (HHG) for atoms in intense lasers. We show that our method, based on a combination of the…
We present an Initial Value Representation for the semiclassical coherent state propagator based on complex trajectories. We map the complex phase space into a real phase space with twice as many dimensions and use a simple procedure to…
We study the effect of an internal rotor on the classical and quantum intramolecular vibrational energy redistribution (IVR) dynamics of a model system with three degrees of freedom. The system is based on a Hamiltonian proposed by Martens…
The semiclassical formula for the quantum propagator in the coherent state representation $<\mathbf{z}'' | e^{-i\hat{H}T/\hbar} | \mathbf{z}'>$ is not free from the problem of caustics. These are singular points along the complex classical…