Energy localization in molecules, bifurcation phenomena, and their spectroscopic signatures: The global view

SC Farantos, R Schinke, H Guo, M Joyeux - Chemical reviews, 2009 - ACS Publications
Controlling chemical reactions by selecting specific bond or vibrational mode excited states
of the reactants and analyzing the energy disposal into specific vibrational states as well as …

Selective adsorption resonances: Quantum and stochastic approaches

AS Sanz, S Miret-Artés - Physics reports, 2007 - Elsevier
In this review we cover recent advances in the theory of the selective adsorption
phenomenon that appears in light atom/molecule scattering off solid surfaces. Due to the …

Spectral methods in chemistry and physics

B Shizgal - Scientific Computation. Springer, 2015 - Springer
Spectral and pseudospectral methods have become increasingly popular as higher order
methods for the solution of partial differential and integral equations (Azaïez et al. 2013). A …

[图书][B] Computational physics: simulation of classical and quantum systems

POJ Scherer, POJ Scherer - 2017 - Springer
Graduate Texts in Physics publishes core learning/teaching material for graduate-and
advanced-level undergraduate courses on topics of current and emerging fields within …

Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics

M Micciarelli, R Conte, J Suarez… - The Journal of chemical …, 2018 - pubs.aip.org
We describe a new approach based on semiclassical molecular dynamics that allows
simulating infrared absorption or emission spectra of molecular systems with inclusion of …

Application of Coulomb wave function discrete variable representation to atomic systems in strong laser fields

LY Peng, AF Starace - The Journal of chemical physics, 2006 - pubs.aip.org
With the rapid advance of modern laser technologies, lasers of various frequencies and
different intensities are routinely available in many laboratories. 1 Studies of the highly …

Experimental investigation of equivalent Laplacian and adjacency quantum walks on irregular graphs

D Qu, L Xiao, K Wang, X Zhan, P Xue - Physical Review A, 2022 - APS
The continuous-time quantum walk denotes the evolution of a particle on a given graph
governed by Schrödinger's equation. For different applications, the corresponding …

A hybrid EM/QM framework based on the ADHIE-FDTD method for the modeling of nanowires

P Decleer, DV Ginste - IEEE Journal on Multiscale and …, 2022 - ieeexplore.ieee.org
A new modeling formalism to compute the time-dependent behavior of combined
electromagnetic (EM) and quantum mechanical (QM) systems is proposed. The method is …

Nonuniform and higher-order FDTD methods for the Schrödinger equation

P Decleer, A Van Londersele, H Rogier… - Journal of Computational …, 2021 - Elsevier
Abstract Two Finite-Difference Time-Domain (FDTD) methods are developed for solving the
Schrödinger equation on nonuniform tensor-product grids. The first is an extension of the …

Nonadiabatic Quantum Dynamics Predissociation of H2O+( 2B2)

J Suárez, L Méndez, I Rabadán - The Journal of Physical …, 2015 - ACS Publications
A quantum-mechanical study of the predissociation of H2O+ (B̃ 2B2) is carried out by using
wave packet propagations on ab initio potential energy surfaces connected by nonadiabatic …