Gaussian Approximation Potential: an interatomic potential derived from first principles Quantum Mechanics

Simulation of materials at the atomistic level is an important tool in studying microscopic structure and processes. The atomic interactions necessary for the simulation are correctly described by Quantum Mechanics. However, the computational resources required to solve the quantum mechanical equations limits the use of Quantum Mechanics at most to a few hundreds of atoms and only to a small fraction of the available configurational space. This thesis presents the results of my research on the development of a new interatomic potential generation scheme, which we refer to as Gaussian Approximation Potentials. In our framework, the quantum mechanical potential energy surface is interpolated between a set of predetermined values at different points in atomic configurational space by a non-linear, non-parametric regression method, the Gaussian Process. To perform the fitting, we represent the atomic environments by the bispectrum, which is invariant to permutations of the atoms in the neighbourhood and to global rotations. The result is a general scheme, that allows one to generate interatomic potentials based on arbitrary quantum mechanical data. We built a series of Gaussian Approximation Potentials using data obtained from Density Functional Theory and tested the capabilities of the method. We showed that our models reproduce the quantum mechanical potential energy surface remarkably well for the group IV semiconductors, iron and gallium nitride. Our potentials, while maintaining quantum mechanical accuracy, are several orders of magnitude faster than Quantum Mechanical methods.

Modelling and control of nonlinear systems using Gaussian processes with partial model information

Gaussian processes are gaining increasing popularity among the control community, in particular for the modelling of discrete time state space systems. However, it has not been clear how to incorporate model information, in the form of known state relationships, when using a Gaussian process as a predictive model. An obvious example of known prior information is position and velocity related states. Incorporation of such information would be beneficial both computationally and for faster dynamics learning. This paper introduces a method of achieving this, yielding faster dynamics learning and a reduction in computational effort from O(Dn2) to O((D - F)n2) in the prediction stage for a system with D states, F known state relationships and n observations. The effectiveness of the method is demonstrated through its inclusion in the PILCO learning algorithm with application to the swing-up and balance of a torque-limited pendulum and the balancing of a robotic unicycle in simulation. © 2012 IEEE.

Kernel conditional quantile estimation via reduction revisited

Quantile regression refers to the process of estimating the quantiles of a conditional distribution and has many important applications within econometrics and data mining, among other domains. In this paper, we show how to estimate these conditional quantile functions within a Bayes risk minimization framework using a Gaussian process prior. The resulting non-parametric probabilistic model is easy to implement and allows non-crossing quantile functions to be enforced. Moreover, it can directly be used in combination with tools and extensions of standard Gaussian Processes such as principled hyperparameter estimation, sparsification, and quantile regression with input-dependent noise rates. No existing approach enjoys all of these desirable properties. Experiments on benchmark datasets show that our method is competitive with state-of-the-art approaches. © 2009 IEEE.

Crowbarless fault ride-through of the brushless doubly fed induction generator in a wind turbine under symmetrical voltage dips

The brushless doubly fed induction generator (BDFIG) shows commercial promise for wind power generation due to its lower cost and higher reliability when compared with the conventional DFIG. In the most recent grid codes, wind generators are required to be able to ride through a low-voltage fault and meet the reactive current demand from the grid. A low-voltage ride-through (LVRT) capability is therefore important for wind generators which are integrated into the grid. In this paper, the authors propose a control strategy enabling the BDFIG to successfully ride through a symmetrical voltage dip. The control strategy has been implemented on a 250-kW BDFIG, and the experimental results indicate that the LVRT is possible without a crowbar. © 1982-2012 IEEE.

Lyapunov functions for stable cascades and applications to global stabilization

This paper generalizes recent Lyapunov constructions for a cascade of two nonlinear systems, one of which is stable rather than asymptotically stable. A new cross-term construction in the Lyapunov function allows us to replace earlier growth conditions by a necessary boundedness condition. This method is instrumental in the global stabilization of feedforward systems, and new stabilization results are derived from the generalized construction.

Bayesian Structured Prediction Using Gaussian Processes

We introduce a conceptually novel structured prediction model, GPstruct, which is kernelized, non-parametric and Bayesian, by design. We motivate the model with respect to existing approaches, among others, conditional random fields (CRFs), maximum margin Markov networks (M3N), and structured support vector machines (SVMstruct), which embody only a subset of its properties. We present an inference procedure based on Markov Chain Monte Carlo. The framework can be instantiated for a wide range of structured objects such as linear chains, trees, grids, and other general graphs. As a proof of concept, the model is benchmarked on several natural language processing tasks and a video gesture segmentation task involving a linear chain structure. We show prediction accuracies for GPstruct which are comparable to or exceeding those of CRFs and SVMstruct.

The effects of various vortex generator configurations on a normal shock wave/boundary layer interaction

A number of VG configurations have been examined in a inlet relevant fiow-fleld which includes a terminal shock wave and subsequent subsonic diffuser. The flow-fleld was found to be highly sensitive to VG configuration. While the performance of one vane VG configuration was good over a wide range of streamwise positions, another quite similar vane configuration tended to perforin less well-especially when positioned further from the separation-and work is ongoing to determine the reasons behind tliis behavior. In addition, it was found that vane-type VG configurations were appreciably better at reducing separation than their micro-ramp counterparts. When combined with bleed in the centre-span region upstream of the VGs, the performance of vane type VGs was further enhanced and was the best of any configuration. © 2013 by Neil Titchener, Holger Babinsky and Eric Loth.

Testing of the multi-objective alliance algorithm on benchmark functions

A new version of the Multi-objective Alliance Algorithm (MOAA) is described. The MOAA's performance is compared with that of NSGA-II using the epsilon and hypervolume indicators to evaluate the results. The benchmark functions chosen for the comparison are from the ZDT and DTLZ families and the main classical multi-objective (MO) problems. The results show that the new MOAA version is able to outperform NSGA-II on almost all the problems.