Dr Keith Hughes
Senior Lecturer
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Overview
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:
- Charge and energy transfer in materials and biological systems
- Solvation dynamics
Research Interests
Quantum dynamics in large complex environments
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 energy transfer in DNA, 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.
Postgraduate Project Opportunities
I am willing to supervise a PhD
Publications
2019
- PublishedVibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates
Hughes, K., Burghardt, I., Wjatscheslaw, P., Polkehn, M. & Martinazzo, R., 28 Jun 2019, In : Journal of Chemical Physics. 150, 24, 244114.
Research output: Contribution to journal › Article
2015
- PublishedQuantum dynamics of hydrogen atoms on graphene. I. System-bath modeling
Bonfanti, M., Jackson, B., Hughes, K. H., Burghardt, I. & Martinazzo, R., 23 Sep 2015, In : Journal of Chemical Physics. 143, 124703
Research output: Contribution to journal › Article - PublishedQuantum dynamics of hydrogen atoms on graphene. II. Sticking
Bonfanti, M., Jackson, B., Hughes, K. H., Burghardt, I. & Martinazzo, R., 23 Sep 2015, In : Journal of Chemical Physics. 143, 1124704
Research output: Contribution to journal › Article - PublishedVibrational relaxation and decoherence in structured environments: a numerical investigation
Bonfanti, M., Hughes, K. H., Burghardt, I. & Martinazzo, R., 3 Jul 2015, In : Annalen der Physik.
Research output: Contribution to journal › Article
2014
- PublishedNon-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene–fullerene heterojunction
Hughes, K. H., Cahier, B., Martinazzo, R., Tamura, H. & Burghardt, I., 9 Jul 2014, In : Chemical Physics. 442, p. 111-118
Research output: Contribution to journal › Article
2012
- PublishedCompact MCTDH Wave Functions for High-Dimensional System-Bath Quantum Dynamics
Bonfanti, M., Tantardini, G. F., Hughes, K. H., Martinazzo, R. & Burghardt, I., 4 Sep 2012, In : Journal of Physical Chemistry C. 116, 46, p. 11406-11413
Research output: Contribution to journal › Article - PublishedExtended hydrodynamic approach to quantum-classical nonequilibrium evolution. II. Application to nonpolar solvation
Hughes, K. H., Baxter, S., Bousquet, D., Ramanathan, P. & Burghardt, I., 7 Jan 2012, In : Journal of Chemical Physics. 136, 1, 014102.
Research output: Contribution to journal › Article - PublishedMaximum-entropy closure of hydrodynamic moment hierarchies including correlations
Hughes, K. H. & Burghardt, I., 7 Jun 2012, In : Journal of Chemical Physics. 136, 21, p. Article 214109
Research output: Contribution to journal › Article - PublishedNon-Markovian reduced dynamics based upon a hierarchical effective-mode representation
Burghardt, I., Matinazzo, R. & Hughes, K. H., 12 Oct 2012, In : Journal of Chemical Physics. 137, 14, p. Article 144107
Research output: Contribution to journal › Article
2011
- PublishedExtended hydrodynamic approach to quantum-classical nonequilibrium evolution. I. Theory
Bousquet, D., Hughes, K. H., Micha, D. A. & Burghardt, I., 11 Feb 2011, In : Journal of Chemical Physics. 134, 6, p. Article 064116
Research output: Contribution to journal › Article - PublishedUniversal Markovian reduction of Brownian particle dynamics.
Martinazzo, R., Vacchini, B., Hughes, K. H. & Burghardt, I., 7 Jan 2011, In : Journal of Chemical Physics. 134, 1, p. 011101
Research output: Contribution to journal › Article - PublishedUnraveling a Brownian particle’s memory with effective mode chains
Martinazzo, R., Hughes, K. H. & Burghardt, I., 14 Sep 2011, In : Physical Review E. 84, 3, p. Article 030102
Research output: Contribution to journal › Article
2010
- PublishedA hybrid hydrodynamic lliouvillian approach to non-Markovian dynamics.
Hughes, K. H., Burghardt, I. & Chattaraj, P. (ed.), 1 Jan 2010, Quantum Trajectories. 2010 ed. Taylor and Francis
Research output: Chapter in Book/Report/Conference proceeding › Chapter - PublishedEffective spectral densities for system-environment dynamics at conical intersections: S2-S1 conical intersection in pyrazine.
Martinazzo, R., Hughes, K. H., Martelli, F. & Burghardt, I., 25 Nov 2010, In : Chemical Physics. 377, 1-3, p. 21-29
Research output: Contribution to journal › Article
2009
- PublishedClosure of quantum hydrodynamic moment equations.
Hughes, K. H., Parry, S. M. & Burghardt, I., 7 Feb 2009, In : Journal of Chemical Physics. 130, 5, p. 054115
Research output: Contribution to journal › Article - PublishedEffective-mode representation of non-Markovian dynamics: A hierarchical approximation of the spectral density. I. Application to single surface dynamics.
Hughes, K. H., Christ, C. D. & Burghardt, I., 14 Jul 2009, In : Journal of Chemical Physics. 131, 2, p. 024109
Research output: Contribution to journal › Article - PublishedEffective-mode representation of non-Markovian dynamics: A hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics.
Hughes, K. H., Christ, C. D. & Burghardt, I., 28 Sep 2009, In : Journal of Chemical Physics. 131, 12, p. 124108
Research output: Contribution to journal › Article - PublishedQuantum hydrodynamics for mixed states.
Hughes, K. H., Parry, S. M., Burghardt, I., Shalashilin, D. V. (ed.) & De Miranda, M. P. (ed.), 1 Jan 2009, Multidimensional Quantum Mechanics with Trajectories. 2009 ed. CCP, Daresbury, p. 74-76
Research output: Chapter in Book/Report/Conference proceeding › Chapter
2007
- PublishedA hybrid hydrodynamic-liouvillian approach to mixed quantum-classical dynamics: application to tunneling in a double well
Hughes, K. H., Parry, S. M., Parlant, G. & Burghardt, I., 1 Aug 2007, In : Journal of Physical Chemistry A. 111, 41, p. 10269-10283
Research output: Contribution to journal › Article - PublishedQuantum hydrodynamics and a new approach to mixed quantum-classical theory.
Burghardt, I., Moller, K. B., Hughes, K. H. & Micha, D. A. (ed.), 1 Jan 2007, Quantum Dynamics of Complex Molecular Systems. 2007 ed. Springer, p. 391-422
Research output: Chapter in Book/Report/Conference proceeding › Chapter
2006
- PublishedDynamics of Open Quantum Systems
Hughes, K. H. (ed.), 1 Jan 2006, 2006 ed. CCP, Daresbury.
Research output: Book/Report › Book - PublishedOptical control of dissipative quantum phase space dynamics.
Hughes, K. H., Hywel. M.*, N. V., Lasorne, B. (ed.) & Worth, G. A. (ed.), 1 Jan 2006, Coherent Control of Molecules. 2006 ed. CCP, Daresbury, p. 28-33
Research output: Chapter in Book/Report/Conference proceeding › Chapter
2005
- PublishedDissipative quantum phase space dynamics on dynamically adapting grids.
Hughes, K. H., 1 Feb 2005, In : Journal of Chemical Physics. 122, 7, p. 074106-074117
Research output: Contribution to journal › Article
2004
- PublishedTrajectory approach to dissipative quantum phase space dynamics: application to barrier scattering
Hughes, K. H. & Wyatt, R. E., 1 Mar 2004, In : Journal of Chemical Physics. 120, 9, p. 4089-4097
Research output: Contribution to journal › Article
2003
- PublishedA new method for wave packet dynamics: derivative propagation along quantum trajectories
Trahan, C. J., Hughes, K. H. & Wyatt, R. E., 1 Jan 2003, In : Journal of Chemical Physics. 118, 22, p. 9911
Research output: Contribution to journal › Article - PublishedTorsion-rotation interactions in monodeuterated acetaldehyde
Cox, A. P., Hughes, K. H. & Macdonald, J., 1 Jan 2003, In : Molecular Physics. 101, 4-5, p. 569-574
Research output: Contribution to journal › Article - PublishedWavepacket dynamics on arbitrary Lagrangian-Eulerian grids: application to an Eckart barrier
Hughes, K. H. & Wyatt, R. E., 1 Jan 2003, In : Physical Chemistry Chemical Physics. 5, 18, p. 3905-3910
Research output: Contribution to journal › Article
2002
- PublishedWavepacket dynamics on dynamically adapting grids: application of the equidistribution principle
Hughes, K. H. & Wyatt, R. E., 10 Dec 2002, In : Chemical Physics Letters. 366, 3-4, p. 336-342
Research output: Contribution to journal › Article
2000
- PublishedBoltzmann wavepacket dynamics of tunnelling of molecules through symmetric and asymmetric energy barriers on non-periodic potential functions.
Hughes, K. H. & Macdonald, J. N., 1 Aug 2000, In : Physical Chemistry Chemical Physics. 2, 16, p. 3539-3547
Research output: Contribution to journal › Article - PublishedBoltzmann wavepacket dynamics on periodic molecular potential functions.
Hughes, K. H. & Macdonald, J. N., 1 Oct 2000, In : Physical Chemistry Chemical Physics. 2, 19, p. 4267-4273
Research output: Contribution to journal › Article