Related papers: Mixed Semiclassical Initial Value Representation T…
The recently introduced mixed time-averaging semiclassical initial value representation molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is applied to…
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 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…
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…
We present a complete derivation of the semiclassical limit of the coherent state propagator in one dimension, starting from path integrals in phase space. We show that the arbitrariness in the path integral representation, which follows…
We numerically compare the semiclassical ``frozen Gaussian'' Herman-Kluk propagator [Chem. Phys. 91, 27 (1984)] and the ``thawed Gaussian'' propagator put forward recently by Baranger et al. [J. Phys. A 34, 7227 (2001)] by studying the…
The coherent-state initial-value representation (IVR) for the semi-classical real-time propagator of a quantum system, developed by Herman and Kluk (HK), is widely used in computational studies of chemical dynamics. On the other hand, the…
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…
The semiclassical propagator in the representation of SU(n) coherent states is characterized by isolated classical trajectories subjected to boundary conditions in a doubled phase space. In this paper we recast this expression in terms of…
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…
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…
Complex-valued semiclassical methods hold out the promise of treating classically allowed and classically forbidden processes on the same footing. In addition, they provide a natural way to describe optical excitation with complex fields…
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…
We describe an iterative approach to computing long-time semiclassical dynamics in the presence of chaos, which eliminates the need for summing over an exponentially large number of classical paths, and has good convergence properties even…
When computing quantum-mechanical observables, the ``curse of dimensionality'' limits the naive approach that uses the quantum-mechanical wavefunction. The semiclassical Herman--Kluk propagator mitigates this curse by employing a grid-free…
We consider the singular semiclassical initial value problem for the phase space Schrodinger equation. We approximate semiclassical quantum evolution in phase space by analyzing initial states as superpositions of Gaussian wave packets and…
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…
The Mixed Quantum-Classical Initial Value Representation (MQC-IVR) is a recently introduced approximate semiclassical (SC) method for the calculation of real-time quantum correlation functions. MQC-IVR employs a modified Filinov filtration…
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115…
A major barrier in semiclassical calculations is the sheer number of terms that contribute as time increases; for classically chaotic dynamics, the proliferation is exponential. We have been able to overcome this ``exponential wall'' for…