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Materials and Molecular Modelling
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DESCRIPTION
Research is focused on the theory of condensed and nano matter, and in particular on the development and application of advanced computational modelling techniques suitable for the study of complex materials, nanosystems and molecular systems and processes. Applications range from materials science to nanotechnology and biology, with techniques ranging from the quantum to the mesoscopic level. The group is a partner, with related activities in Imperial and UCL, in the Thomas Young Centre for theory and simulation of materials.
Associated research programmes
Associated staff research interests
Interests:
Ab initio modelling of self-assembled nanostructures, nanomechanics and bioactivity of materials interfaces, and the development of new methods.
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Interests:
Impurities and other atomic-sized defects in semiconductor materials (diamond, silicon, and SiGe alloys ). Computer modelling of their properties and structure using ab initio or more approximate computational techniques.
Tel:
020 7848 2044
Fax:
020 7848 2420
Email:
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Interests:
Quantum mechanical modelling of nanomaterials and biomolecules. I am a theoretical condensed matter physicist: my research activity consists in designing computer experiments to elucidate and predict complex processes in materials and biomolecules, by accurately calculating, with the aid of powerful computers, how atoms interact, rearrange and react to external stimuli, such as pressure and light. The precise understanding of the microscopic properties of matter, governed by the laws of quantum-mechanics, is of paramount importance in the emerging field of bio-nanotechnology, for the exploitation and design of innovative materials. In my simulations, to achieve the level of accuracy required to describe chemical bonds, I use density-functional-theory (DFT), a modern reformulation of quantum-mechanics, appropriate for large scale accurate calculations. Thanks to its favourable ratio between accuracy and computational cost, it is a successful technique for describing structural and electronic properties of systems of physical, chemical, materials science and even biological interest. Its importance has been recognized by the award of the 1998 Nobel Prize in Chemistry to its founder, Walter Kohn. I have pioneered some of the latest technical advances in the treatment of metals, excited states and high pressure conditions, pushing the frontiers of DFT calculations in new directions. DFT is an ab-initio method, which needs as input parameters only a statement of which atoms are involved in the system; it is therefore very versatile and can be applied to a wide range of materials, from polymers through semiconductors and metals to biological systems, all of which are represented in my research.
Tel:
020 7848 2170
Fax:
020 7848 2170
Email:
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Interests:
Computer modelling of molecular-scale interfacial behaviour in biology and nanotechnology.
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My research is dedicated to the application of computational modeling to currently outstanding problems in materials science, using both classical and quantum mechanical descriptions of the microscopic atomistic behavior. My goal is to apply the computational tools to address environmental-challenges, such as chemical reactions leading ozone depletion, hydrogen storage in solid materials and fuel cell chemistry.
Tel:
020 7848 2152
Fax:
020 7848 2420
Email:
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Interests:
Ab initio (using mainly density functional theory) and classical modelling of scanning-probe microscopy techniques with atomic resolution (STM and AFM); topography and dissipation in atomic force microscopy; hybrid quantum-mechanical methods in treating very large (mainly biological) systems, chemical reactions and adsorption on surfaces; quantum-mechanical embedding; phonons calculations; manipulation of atoms and molecules using AFM/STM tips; non-equilibrium statistical mechanics; theory of defects in solids; Generalised Langevin Equation; Kinetic Monte Carlo
Tel:
020 7848 2160
Fax:
020 7848 2420
Email:
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Interests:
Computer modelling of complex materials and biological systems.
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Interests:
Professor van Schilfgaarde's research interests are centered around the theory of electronic structure - which is the key to understanding properties of materials at their most fundamental level, most notably the Quasiparticle Self-Consistent GW approximation.
Materials he has studied span a wide range: in recent years they include chalcopyrite semiconductors for solar cell applications; members of the new class of Fe-based superconductors; graphene. Other research areas concerns the ab initio treatment of magnetism, most recently exchange interactions and transport in dilute magnetic semiconductors, and Green's function techniques for quantum transport in nanostructures such as Fe/MgO/Fe tunnel junctions, and spin transport phenomena. He is coauthor in over 170 publications.
Tel:
+44 (0)20 7848 7245
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Interests:
1) First-principles modelling of electronic and thermal transport in complex materials and nanoscale devices for nanoelectronic and thermoelectric applications.
2) Properties of graphitic materials
3) Spectroscopic characterization of materials
Tel:
+44 (0)20 7848 7148
Email:
Website:
Interests:
Ab initio molecular dynamics simulations of condensed phases with applications ranging from Biology via Geochemistry to Materials Science. Particular focus points are the simulation of light-induced processes and the calculation of free energy landscapes for rare events.
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CONTACTS FOR FURTHER INFORMATION
Dr F Baletto, Prof. A De Vita, Dr N Doltsinis, Prof. L Kantorovitch, Dr C Lorenz, Dr C Molteni and Dr M Miodownik or the Postgraduate Student Officer, tel 020 7848 2155, fax 020 7848 2420
Email
Website