Hughes, Keith H - Bangor University

个人简介

My area of research is theoretical and concentrates on the quantum dynamical aspect of molecular processes. Motivation for this work is driven by the desire to gain deep insight and understanding of molecular behaviour at the most detailed level. I am involved with the development of new theoretical and computational methods in quantum dynamics, and in the application of these methods to key areas of chemical interest, such as: Proton transfer Charge and Excitation energy transfer Solvation dynamics

研究领域

The quantum dynamics of large complex molecular systems on an ultrafast (femtosecond) timescale necessitates the use of reduced non-Markovian master equations or else an explicit treatment of the molecular sub-system and environment is required. We use the recently developed hierarchical effective-mode approach (see publications list) to study the quantum dynamics of complex molecular systems. The approach enables an accurate representation of the sytem-environment dynamics to be constructed and allows for more controlled approximations to the system-environment description to be made. The method has wide range of applications including solute-solvent dynamics, gas-surface processes and charge and energy transfer processes in materials such as organic devices. Example: Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction, K. H. Hughesm, B. Cahier, R. Martinazzo, H. Tamura and I. Burghardt, Chem. Phys. 442, 111, (2014). (FEMTO 11 special issue) DOI: 10.1016/j.chemphys.2014.06.015 Mixed quantum-classical approach to non-equilibrium solvation Attention here is focussed on the development of a mesoscopic mixed quantum-classical description of non-equilibrium solvation that goes beyond the dynamical density functional theory (DDFT) level. The method is applicable for studying a wide range of transport and solvation processes. Quantum coherence effects are fully captured by the approach, making it suitable for studying long-lived coherences in large biological systems, for example, excitation energy transfer in photosynthetic systems.

近期论文

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Vibrational relaxation and decoherence in structured environments: a numerical investigation, M. Bonfanti, K. H. Hughes, I. Burghardt and R. Martinazzo, Ann. der Phys., 527, 556 (2015); doi: 10.1002/andp.201500144 Quantum dynamics of hydrogen atoms on graphene. I. System-bath modelling, M. Bonfanti, B. Jackson, K. H. Hughes, I. Burghardt and R. Martinazzo, J. Chem. Phys., 143, 124703 (2015); doi: 10.1063/1.4931116. Quantum dynamics of hydrogen atoms on graphene. II. Sticking, M. Bonfanti, B. Jackson, K. H. Hughes, I. Burghardt and R. Martinazzo, J. Chem. Phys., 143, 124703 (2015); doi: 10.1063/1.4931117. Non-Markovian reduced dynamics of ultrafast charge transfer at an aligothiophene-fullerene heterojunction, K. H. Hughesm, B. Cahier, R. Martinazzo, H. Tamura and I. Burghardt, Chem. Phys. 442, 111, (2014). (FEMTO 11 special issue) DOI: 10.1016/j.chemphys.2014.06.015 Compact MCTDH Wave Functions for High-Dimensional System-Bath Quantum Dynamics, M. Bonfanti, G. F. Tantardini, K. H. Hughes, R. Martinazzo, and I. Burghardt, J. Phys. Chem. A, 116, 11406 (2012); doi: 10.1021/jp3064504 Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation, Irene Burghardt, Rocco Martinazzo and Keith H. Hughes, J. Chem. Phys. 137, 144107 (2012); doi:10.1063/1.4752078 Maximum-entropy closure of hydrodynamic moment hierarchies including correlations, Keith H. Hughes and Irene Burghardt, J. Chem. Phys. 136, 214109 (2012); doi:10.1063/1.4720568 Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. II. Application to nonpolar solvation, Keith H. Hughes, Sean N. Baxter, David Bousquet, Padmanaban Ramanathan, and Irene Burghardt, J. Chem. Phys. 136, 014102 (2012); doi:10.1063/1.3671378 Unraveling a Brownian particle’s memory with effective mode chains, R. Martinazzo, K. H. Hughes and I. Burghardt, Phys. Rev. E 84, 030102(R) (2011) Extended hydrodynamic approach to quantum-classical nonequilibrium evolution I. Theory D. Bousquet, K. H. Hughes, D. A. Micha, and I. Burghardt, J. Chem. Phys., 134, 064116, (2011) Universal Markovian reduction of Brownian particle dynamics R. Martinazzo, B. Vacchini, K. H. Hughes, and I. Burghardt, J. Chem. Phys. (Comm.), 134, 011101, (2011) Effective spectral densities for system-environment dynamics at conical intersections: S2-S1 conical intersection in pyrazine. R. Martinazzo, K. H. Hughes, F. Martelli and I Burghardt, Chem. Phys. 377, (2010), 21-29. Effective-mode representation of non-Markovian dynamics: A hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics K. H. Hughes, C. D. Christ, I. Burghardt