Efficient sampling of atomic configurational spaces.

We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of nested sampling on Lennard-Jones (LJ) clusters. Nested sampling provides a straightforward approximation for the partition function; thus, evaluating expectation values of arbitrary smooth operators at arbitrary temperatures becomes a simple postprocessing step. Access to absolute free energies allows us to determine the temperature-density phase diagram for LJ cluster stability. Even for relatively small clusters, the efficiency gain over parallel tempering in calculating the heat capacity is an order of magnitude or more. Furthermore, by analyzing the topology of the resulting samples, we are able to visualize the PES in a new and illuminating way. We identify a discretely valued order parameter with basins and suprabasins of the PES, allowing a straightforward and unambiguous definition of macroscopic states of an atomistic system and the evaluation of the associated free energies.

Dynamical behavior of damped driven coupled single electron simple harmonic oscillators

Coherent coupling between a large number of qubits is the goal for scalable approaches to solid state quantum information processing. Prototype systems can be characterized by spectroscopic techniques. Here, we use pulsed-continuous wave microwave spectroscopy to study the behavior of electrons trapped at defects within the gate dielectric of a sol-gel-based high-k silicon MOSFET. Disorder leads to a wide distribution in trap properties, allowing more than 1000 traps to be individually addressed in a single transistor within the accessible frequency domain. Their dynamical behavior is explored by pulsing the microwave excitation over a range of times comparable to the phase coherence time and the lifetime of the electron in the trap. Trap occupancy is limited to a single electron, which can be manipulated by resonant microwave excitation and the resulting change in trap occupancy is detected by the change in the channel current of the transistor. The trap behavior is described by a classical damped driven simple harmonic oscillator model, with the phase coherence, lifetime and coupling strength parameters derived from a continuous wave (CW) measurement only. For pulse times shorter than the phase coherence time, the energy exchange between traps, due to the coupling, strongly modulates the observed drain current change. This effect could be exploited for 2-qubit gate operation. The very large number of resonances observed in this system would allow a complex multi-qubit quantum mechanical circuit to be realized by this mechanism using only a single transistor.

Projective Limit Random Probabilities on Polish Spaces

A pivotal problem in Bayesian nonparametrics is the construction of prior distributions on the space M(V) of probability measures on a given domain V. In principle, such distributions on the infinite-dimensional space M(V) can be constructed from their finite-dimensional marginals---the most prominent example being the construction of the Dirichlet process from finite-dimensional Dirichlet distributions. This approach is both intuitive and applicable to the construction of arbitrary distributions on M(V), but also hamstrung by a number of technical difficulties. We show how these difficulties can be resolved if the domain V is a Polish topological space, and give a representation theorem directly applicable to the construction of any probability distribution on M(V) whose first moment measure is well-defined. The proof draws on a projective limit theorem of Bochner, and on properties of set functions on Polish spaces to establish countable additivity of the resulting random probabilities.

Loss comparison between an SPWM and harmonic elimination excited small, (<1kW) induction motor drive using Pspice simulation and calorimetry

Adopting square wave excitation to drive induction motors (IMs) can substantially reduce inverter switching losses. However, the low-order time harmonics inherent in the output voltage generates parasitic torques that degrade motor performance and reduce efficiency. In this paper, a novel harmonic elimination modulation technique with full voltage control is studied as an interesting and alternative means of operating small (<1kW) IM drives efficiently. A fully verified harmonic elimination scheme, which removes the 5th, 7th, 11th, 13th and 17 th time harmonics, was implemented and applied to an IGBT driven IM. The power losses incurred in the inverter and the IM as a result of the switching scheme have been determined. © 2008 Crown copyright.

Reinforcement learning with reference tracking control in continuous state spaces

The contribution described in this paper is an algorithm for learning nonlinear, reference tracking, control policies given no prior knowledge of the dynamical system and limited interaction with the system through the learning process. Concepts from the field of reinforcement learning, Bayesian statistics and classical control have been brought together in the formulation of this algorithm which can be viewed as a form of indirect self tuning regulator. On the task of reference tracking using a simulated inverted pendulum it was shown to yield generally improved performance on the best controller derived from the standard linear quadratic method using only 30 s of total interaction with the system. Finally, the algorithm was shown to work on the simulated double pendulum proving its ability to solve nontrivial control tasks. © 2011 IEEE.