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Research

Theoretical and Computational Physics

Our research covers a range of topics including computational physics, computer science, molecular quantum physics, and the use of Viper.

viper-supercomputer

Group Members

Dr David Benoit

Senior Lecturer in Molecular Physics and Astrochemistry, University of Hull

Email: D.Benoit@hull.ac.uk

Telephone: +441482465283

 

Dr Martin Buzza

Reader in Physics, University of Hull

Email: D.M.Buzza@hull.ac.uk

Telephone: +441482466420

The Challenge

The group uses powerful computers and cutting-edge theoretical methods to understand complex phenomena on all length-scales, from molecular quantum physics, to soft and hard condensed matter systems.

The Approach

We use powerful theoretical tools to understand complex phenomena in the world around us.

 

Molecular Quantum Physics (Dr. David Benoit)

We explore the behaviour of molecules in extreme environments, such as confined cavities of exotic high-pressure ice compounds or future acidified oceans. Over the years we have also developed computational techniques that enable us to determine the quantum vibrational signatures of molecules attached to surfaces (see for example the pvscf software) or calculate the quantum probability density of finding atoms in nanoscopic systems using Quantum Diffusion Monte Carlo.

atoms in nanoscopic systems

All of our approaches are geared to harnessing the increasing power of supercomputer, with a particular focus on “new computing” paradigms such as machine learning and quantum computing. We use some of the largest supercomputers in the world to simulate the quantum structure of matter in exquisite details.

supercomputer

 

Soft Condensed Matter Physics (Dr. Martin Buzza)

Soft condensed matter includes industrially and biologically important systems such as colloids, polymers, surfactants and liquid crystals. These fascinating systems are very challenging to study theoretically because of the hierarchy of length and timescales present in them.

To make progress, we use coarse grained methods, where we match the level of coarse graining to the length and time scale of interest. These methods include particle-based simulations such as Monte Carlo and Brownian Dynamics and finite element methods such as Surface Evolver and computational fluid dynamics.

 

Computational Facilities

In addition to local clusters and work stations, we are very fortunate to have access to Viper, a 6000-core supercomputer based in the university. Although this is a central facility, it is primarily used by Physics staff for astrophysics and materials physics research.

The Impact

A key focus of current research is on designing and controlling the self-assembly of colloids at interfaces in order to create functional nanomaterials, reconfigurable devices and biomimetic systems.

structure of mixed colloidal monolayers

Observed (a, b) and calculated (c, d) structure of mixed colloidal monolayers at an oil-water interface. (A.D. Law, D.M.A. Buzza, T.S. Horozov, Phys. Rev. Lett., vol.106, 128302 (2011))

complex phases formed by colloids and microgels

Phase behaviour of hard core-soft shell colloidal particles at an air-water interface upon compression. Representative SEM image of characteristic phases observed in experiment (top row) and snapshots of Monte Carlo simulations (bottom) at different area fractions specified in the images (scale bar: 1mm). (J. Menath, J. Eatson, R. Brilmayer, A. Andrieu-Brunsen, D.M.A. Buzza, N. Vogel, PNAS, 2021, 118, e2113394118)

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