Keith H. Hughes

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The Department of Chemistry and the School of Informatics at the University of Wales, Bangor are working together to create tools for the visualization of molecular quantum dynamics. This paper presents the results of our initial work. A prototype Molecular Visualiser (MV) application has been developed based on Web3D standards, plus extensions for support(More)
A mixed quantum-classical formulation is developed for a quantum subsystem in strong interaction with an N-particle environment, to be treated as classical in the framework of a hydrodynamic representation. Starting from the quantum Liouville equation for the N-particle distribution and the corresponding reduced single-particle distribution, exact quantum(More)
Following our recent system-bath modeling of the interaction between a hydrogen atom and a graphene surface [Bonfanti et al., J. Chem. Phys. 143, 124703 (2015)], we present the results of converged quantum scattering calculations on the activated sticking dynamics. The focus of this study is the collinear scattering on a surface at zero temperature, which(More)
The hydrodynamic formulation of mixed quantum states involves a hierarchy of coupled equations of motion for the momentum moments of the Wigner function. In this work a closure scheme for the hierarchy is developed. The closure scheme uses information contained in the lower known moments to expand the Wigner phase-space distribution function in a(More)
The hybrid quantum-classical approach of Burghardt and Parlant [Burghardt, I.; Parlant, G. J. Chem. Phys. 2004, 120, 3055], referred to here as the quantum-classical moment (QCM) approach, is demonstrated for the dynamics of a quantum double well coupled to a classical harmonic coordinate. The approach combines the quantum hydrodynamic and classical(More)
The Caldeira-Leggett master equation, expressed in Lindblad form, has been used in the numerical study of the effect of a thermal environment on the dynamics of the scattering of a wave packet from a repulsive Eckart barrier. The dynamics are studied in terms of phase space trajectories associated with the distribution function, W(q,p,t). The equations of(More)
An accurate system-bath model to investigate the quantum dynamics of hydrogen atoms chemisorbed on graphene is presented. The system comprises a hydrogen atom and the carbon atom from graphene that forms the covalent bond, and it is described by a previously developed 4D potential energy surface based on density functional theory ab initio data. The bath(More)
A moving grid approach to a dynamical study of dissipative systems is described. The dynamics are studied in phase space for the Caldeira-Leggett master equation. The grid movement is based on the principle of equidistribution and, by using a grid smoothing technique, the grid points trace a path that continuously adapts to reflect the dynamics of a(More)
Generalized hydrodynamic moment hierarchies are derived which explicitly include nonequilibrium two-particle and higher-order correlations. The approach is adapted to strongly correlated media and nonequilibrium processes on short time scales which necessitate an explicit treatment of time-evolving correlations. Closure conditions for the extended moment(More)
We employ a simple multiconfiguration time-dependent Hartree (MCTDH) ansatz tailored to an effective-mode transformation of environmental variables that brings the bath into a linear chain form. In this form, important (primary) degrees of freedom can be easily identified and treated at a high correlation level, whereas secondary modes are left(More)