Quantum Dynamics

Ab initio simulations of chemical reactions on platinum nanoparticles

Chris-Kriton Skylaris (Investigator), Álvaro Ruiz-Serrano, Peter Cherry

•Use first principles calculations to study the relationship between shape and size of nanoparticle and the oxygen adsorption energy.

• Investigate the effect of high oxygen coverage on the catalytic activity of the nanoparticles.

Dipole moment and theoretical spectroscopy: a computational approach

Chris-Kriton Skylaris (Investigator), Valerio Vitale

The present project represents a first step towards the implementation of a new technique to calculate the whole vibrational spectra of molecules in a formally exact way, which fully takes into account anharmonicity and conformational transitions, at a finite temperature, both in gas phase and in solution in a single ab initio molecular dynamics simulation.

Dynamics simulations for quantum feedback to steer a single-particle harmonic oscillator in non-classical states

Hendrik Ulbricht (Investigator), Ashley Setter

This PhD project is about using digital electronics to implement a parametric feedback loop to modulate the intensity of an optical trapping laser in order to stabilise/cool the centre of mass motion of a nanoparticle. It is then intended we use digital parametric feedback to drive the motion of the particle, which is essentially a quantum harmonic oscillator, into non-classical quantum states such as squeezed and number states.

Fidelity optimisation in an atomic quantum computer

Timothy Freegarde (Investigator), Jack Saywell

Development of optimised composite pulses for atomic quantum computers with the aim of reducing systematic errors in information processing caused by variations in laser intensity and environment.

Lattice Holographic Cosmology

Andreas Juttner (Investigator), Matthew Mostert

This project will aim to develop new theoretical field methods and massively parallel computational algorithms to be utilised on both new computational architectures (e.g. Intel Xeon Phi) and existing high performance computers (HPCs).

The ultimate goal is to make predictions for the power spectrum and non-gaussianties of the CMB which would then be falsifiable by comparison to the Planck and WMAP data.

Lattice Holographic Cosmology

This project will aim to develop new theoretical field methods and massively parallel computational algorithms to be utilised on both new computational architectures (e.g. Intel Xeon Phi) and existing high performance computers (HPCs).

Lattice Holographic Cosmology

This project will aim to develop new theoretical field methods and massively parallel computational algorithms to be utilised on both new computational architectures (e.g. Intel Xeon Phi) and existing high performance computers (HPCs).

Nonequilibrium Dynamics of Atomic Gases in Optical Lattices

Sophie Marika Reed

Many-body, quantum systems exhibit emergent properties which allows for quantum events to influence properties on macroscopic scales. Such emergent properties are studied using stochastic phase-space techniques.

Vibrational spectroscopy from ab initio molecular dynamics

Hans Fangohr, Chris-Kriton Skylaris (Investigators), Valerio Vitale

In this project I used the Fourier transform of the time correlation function (FTTCF) formalism, that allows to compute the vibrational spectra of molecules both in gas and condensed phase, at finite temperature, in a single ab initio molecular dynamics simulation.