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Theory & Simulation of Condensed Matter

PhD Studentships

The Department of Physics provides PhD studentship funding for exceptional candidates in all research areas relevant to the Theory and Simulation of Condensed Matter (TSCM) group.  These include

  • Condensed matter system
  • Materials for energy
  • Biophysics
  • Mechanical properties
  • Optical and magnetic characteristics
  • Strongly correlated systems
  • Nanotechnology, and the theory of cold atomic gases.

Targeted Projects:

Modelling binding and gating mechanisms in pentameric ligand-gated ion channels with enhanced sampling methods

Pentameric ligand-gated ion channels (pLGICs) are important neuroreceptors that mediate fast synaptic communication. They are involved in many neurological disorders, including Alzheimer’s diseases, and are target sites for drugs and, in insects, for insecticides.  However, due to their complexity and the limited structural information available, how they function at the molecular level is still far from being fully understood. The goal of this project is to study the activation mechanisms of prototypical pLGICs, focussing on the serotonin-gated 5-HT3 receptor whose structure has been recently resolved experimentally. This will be achieved by means of innovative computational  methods that go beyond conventional molecular dynamics and ligand-protein docking, including the enhanced sampling metadynamics scheme to accelerate rare events and explore free energy landscapes. The specific questions that simulations will address are related to how ligands bind/unbind to and from the neuroreceptor, how the binding of ligands translates into the opening of the ion channel (eg through potential molecular switches), and the effects of mutations of key amino acids. The project will benefits from collaboration with experimentalists.

F. Comitani, C. Melis and C.  Molteni, Elucidating Ligand Binding and Channel Gating Mechanisms in Pentameric Ligand-Gated Ion Channels by atomistic simulations”, Biochem. Soc. Trans. 43, 151-156 (2015). DOI: 10.1042/BST20140259 [mini-review]

Other available PhD projects involve the application of atomistic computer simulations, including enhanced sampling methods, to study anti-oxidant effects in green tea catechins, mechanical properties of proteins, the interplay between amorphisation and crystallisation in pressure induced-structural transformations in nanomaterials and the mechanisms of crystal growth in ice and organic crystals.  For information please contact Prof. Carla Molteni at carla.molteni@kcl.ac.uk

Prospective applicants are encouraged to apply as soon as possible.

Solving the problem of thermal energy waste by using quantum simulations

Supervisor: Dr Nicola Bonini

The project will focus on the design of new efficient materials for thermoelectric energy conversion, of crucial importance to harvest waste heat into electricity, or to provide an eco-friendly cooling technology.

The PhD student will use advanced electronic structure methods (density functional theory and its quantum many-body extension, DMFT and GW) to predict structural, electronic and thermal properties at equilibrium, as well as state-of-the-art methodologies to simulate transport phenomena at a quantum mechanical level.

These methodologies will be applied to novel sulphide compounds, a family of ecofriendly semiconductors that displays a rich structural variety and non-trivial promising electrical and thermal transport properties. No consistent theory for this class of materials is currently available. The goal will be to guide the synthesis of efficient materials and lead to the design of a thermoelectric device.

The project will be carried out as part of a collaboration with experimentalists at QMUL, who are experts in synthesis and characterisation of thermoelectric materials. The project will also benefit from the support of experts in the field of sustainable technologies, such as Kennametal, Johnson & Matthey, European thermodynamics Ltd. The student will also benefit from interactions with the leading scientific software company Biovia. The successful candidate will be expected to liaise with the project partners.

The student should have a strong interest in some of the following topics: density functional theory, Green’s function, quantum many-body effects, quantum chemistry, non-equilibrium physics, emergent behaviour.

Applicants must hold, or expect to receive, a first or upper second class honours degree (or equivalent) in Physics, Chemistry, Materials Sciences, or similar.

Funding applies to: EU applicants (including UK)
Funding notes: Funding is for 3.5 years including a monthly stipend and tuition fees for UK/EU
Administrative contact and how to apply:

Applicants are encouraged to apply for this position by using the King’s College London on-line application system

Prospective applicants are encouraged to apply as soon as possible.

For further information, please contact:

Dr Nicola Bonini (nicola.bonini@kcl.ac.uk)

 

Nanofashion”: designing metallic clusters at the nanoscale

Supervisor: Dr Francesca Baletto

In recent decades, metallic nanoparticles have contributed to developments in numerous scientific fields because of their unique physicochemical properties that make them extremely important for any technological application. Nonetheless, the strong relationship that intercourses between shape, size, and chemical composition –or simply geometrical features- and physicochemical properties is still not fully addressed, except for a few paradigmatic examples [1]. Measuring size and shape of nanometre clusters is a challenging task but numerical modelling are an important tools for driving experiments and to model/tailor/control nanoparticles from an atomistic point of view. Thus it appears clear that elucidating the relation between geometry and physicochemical properties with the aid of density functional and classical (empirical) numerical simulations is of primary importance for avoiding a “trail-and-error” approach in the design of metallic nanoparticles for catalytic, optical and magnetic applications. On this respect a huge contribution has been done recently by the introduction of the generalised coordination number for the mapping of active catalytic sites [2].

During this PhD, the candidate will gain expertise with both common ab-initio packages (e.g. Quantum Espresso, Onetep, and CP2K) and classical molecular dynamics –being actively involved in the development of the LOw-DImensional Systems molecular dynamics (LODIS) package that we are maintaining in the group, with features to calculate thermodynamics [2], growth [3] and structural transformations [4] in metallic and bimetallic nanoclusters. The final objective of the project is to find a route for the ‘intelligent’ design of metallic nanoparticles exploiting the dependencies of properties on geometrical features.

 [1] P Strasser, Science, 349 (2015) 379

[1] F. Calle-Vallejo et al. Science, 350(2015) 185

[2] L. Pavan, F. Baletto and R. Novakovic,  PCCP, 17 (2015) 28364

[3] I. Parsina and F. Baletto, JPCC, 114 (2010) 1504

[4] L. Pavan, K. Rossi and F. Baletto, JPC (2015), in press

The successful candidate should have a degree in physics or material science. For further details contact Dr Francesca Baletto (francesca.baletto@kcl.ac.uk).

Prospective applicants are encouraged to apply as soon as possible.

Developing new computational approaches to tackle the quantum many-body problem in extended system

Supervisor: Dr George Booth

It is a curious fact that fully quantum mechanical predictions of the properties of isolated molecules can now be made with accuracy which rivals the most precise experimental spectroscopy techniques. However, when looking at extended systems, such as the interaction of a molecule with a solid surface, state-of-the-art computational approaches can often not even reach the accuracy required to deduce correct structures or interaction energies.

The aim of this ambitious research is to make progress in this area – to transfer the accuracy of quantum chemical approaches to the setting of extended systems, by development of new approximations and techniques which use the electronic wavefunction as the central quantity of the simulation. The wavefunction, despite being the first quantum variable which is introduced, is almost entirely neglected within computational simulations of extended systems. This is because of the exponentially large amount of information required to specify it, which has meant that alternatives such as the electron density has generally been used instead.

However, most of this complexity is artificial. For example, within insulating systems, the correlation length between electrons decays exponentially, and so approximations based on locality of electrons or embedding of correlation effects can be introduced, rendering it a tractable computational object. Additionally, parts of the wavefunction have a universal, analytic form (such as when two electrons occupy the same point), and so these parts of the wavefunction can be considered known, and removed from the required parameterization. Furthermore, clever optimization strategies can be developed, including Monte Carlo sampling of the wavefunction, and compact functional forms of the wavefunction, which can dramatically increase the potentiality of this approach.

These new ideas will be developed and then applied to real systems of significant technological interest, where current techniques are lacking, such as correlated transition metal oxide materials, and organic photoactive molecular crystals.

The project will have a large programming component, where these new methods will need to be coded and tested, before potential optimization for use on supercomputing resources. Furthermore, the successful candidate should have a strong background in modelling techniques and quantum many-body physics and/or chemistry.

Funding Notes

Stipend (with London weighting) and fees for UK/EU

Prospective applicants are encouraged to apply as soon as possible.

For further information, please contact:

Dr George Booth (george.booth@kcl.ac.uk)

Other Targeted Projects links to Professor Carla Molteni

These PhD projects involve the application of atomistic computer simulations, including enhanced sampling methods, to study anti-oxidant effects in green tea catechins, mechanical properties of proteins, the interplay between amorphisation and crystallisation in pressure induced-structural transformations in nanomaterials and the mechanisms of crystal growth in ice and organic crystals.  For information please contact Prof. Carla Molteni at carla.molteni@kcl.ac.uk

Prospective applicants are encouraged to apply as soon as possible.

Apply now!

Further details of potential supervisors and research areas available:

Dr Francesca Baletto, Nanoalloys, Nanocatalysis and nanomagnetism and Atmospheric chemistry

Dr Joe Bhaseen, Strongly correlated systems, Condensed matter field theory, Non-equilibrium dynamics and Cold atomic gases.

Dr George Booth, Theoretical method development, Strongly interacting Fermions,Quantum Monte Carlo, Quantum Cluster methods and Local correlation.

Dr Nicola Bonini, Electrical and thermal transport and Nanotechnology

Prof  Lev Kantorovich, Quantum transport, Non-equilibrium dynamics, Atomic probe microscopies and Self-assembly of molecules on surfaces

Dr Evgeny Kozik  strongly correlated systems,diagrammatic Monte Carlo, ultracold atoms, quantized vortex dynamics and superfluid turbulence

Dr Chris Lorenz, Biophysics, Self-assembly and Nanofluidics

Prof Carla Molteni,Classical and first principles molecular dynamics; density functional theory; enhanced sampling methods (metadynamics); ligand-gated ion channels; molecular switches; green tea catechins; photoactive systems; biomolecules under force; structural phase transformations in nanomaterials; mechanisms of crystal growth.

Prof  Tony Paxton Theory of structure and bonding in metals: electronic structure, defects, plasticity, electrochemistry.  Structure and dynamics of water, including transport and solvation, surface science.  Hydrogen in steel, design of magnesium alloys

Prof Mark van Schilfgaarde, GW theory and the Quasiparticle Self-Consistent GW approximation, Magnetism and magnetic materials, Fe pnictide superconductors, New materials for photovoltaic applications

Dr Cedric Weber Superconductivity and Strong correlations in molecules

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