arXiv subjects

Raymond J. Spiteri

Publications and source records attributed to Raymond J. Spiteri.

24 records · Page 2Linked to original sources

arXiv2021

Inherent Structure Landscape of Hard Spheres Confined to Narrow Cylindrical Channels

The inherent structure landscape for a system of hard spheres confined to a hard cylindrical channel, such that spheres can only contact their first and second neighbours, is studied using an analytical model that extends previous results [Phys. Rev. Lett. 115, 025702 (2015)] to provide a comprehensive picture of jammed packings over a range of packing densities. In the model, a packing is described as an arrangement of $k$ helical sections, separated by defects, that have alternating helical twist directions and where all spheres satisfy local jamming constraints. The structure of each helical section is determined by a single helical twist angle, and a jammed packing is obtained by minimizing the length of the channel per particle with respect to the $k$ helical section angles. An analysis of a small system of $N=20$ spheres shows that the basins on the inherent structure landscape associated with these helical arrangements split into a number of distinct jammed states separated by low barriers giving rise to a degree of hierarchical organization. The model accurately predicts the geometric properties of packings generated using the Lubachevsky and Stillinger compression scheme ($N=10^4$) and provides insight into the nature of the probability distribution of helical section lengths.

cond-mat.soft↗

arXiv2019

Quantum control for high-fidelity multi-qubit gates

Quantum control for error correction is critical for the practical use of quantum computers. We address quantum optimal control for single-shot multi-qubit gates by framing as a feasibility problem for the Hamiltonian model and then solving with standard global-optimization software. Our approach yields faster high-fidelity ($>$99.99\%) single-shot three-qubit-gate control than obtained previously, and our method has enabled us to solve the quantum-control problem for a fast high-fidelity four-qubit gate.

quant-ph↗

arXiv2019

The effect of soft repulsive interactions on the diffusion of particles in quasi-one-dimensional channels: A hopping time approach

Fluids confined to quasi-one-dimensional channels exhibit a dynamic crossover from single file diffusion to normal diffusion as the channel becomes wide enough for particles to hop past each other. In the crossover regime, where hopping events are rare, the diffusion coefficient in the long time limit can be related to a hopping time that measures the average time it takes a particle to escape the local cage formed by its neighbours. In this work, we show that a transition state theory that calculates the free energy barrier for two particles attempting to pass each other in the small system isobaric ensemble is able to quantitatively predict the hopping time in a system of two-dimensional soft repulsive discs [$U(r_{ij})=(σ/r_{ij})^α$] confined to a hard walled channel over a range of channel radii and degrees of particle softness measured in terms of $1/α$. The free energy barrier exhibits a maximum at intermediate values of $α$ that moves to smaller values of $1/α$ (harder particles) as the channel becomes narrower. However, the presence of the maximum is only observed in the hopping times for wide channels because the interaction potential dependence of the kinetic prefactor plays an increasingly important role for narrower channels. We also begin to explore how our transition state theory approach can be used to optimize and control dynamics in confined quasi-one-dimensional fluids.

cond-mat.soft↗

arXiv2014

Revisionist Integral Deferred Correction with Adaptive Stepsize Control

Adaptive stepsize control is a critical feature for the robust and efficient numerical solution of initial-value problems in ordinary differential equations. In this paper, we show that adaptive stepsize control can be incorporated within a family of parallel time integrators known as Revisionist Integral Deferred Correction (RIDC) methods. The RIDC framework allows for various strategies to implement stepsize control, and we report results from exploring a few of them.

math.NA↗

arXiv2013

A Transition State Theory for Calculating Hopping Times and Diffusion in Highly Confined Fluids

Monte Carlo simulation is used to study the dynamical crossover from single file diffusion to normal diffusion in fluids confined to narrow channels. We show that the long time diffusion coefficients for a series of systems involving hard and soft interaction potentials can be described in terms of a hopping time that measures the time it takes for a particle to escape the cage formed by its neighbors in the pore. Free energy barriers for the particle hopping process are calculated and used to show that transition state theory effectively describes the hopping time for all the systems studied, over a range of pore diameters. Our work suggests that the combination of hopping times and transition state theory offers a useful and general framework to describe the dynamics of these highly confined fluids.

cond-mat.soft↗

arXiv2009

On converting any one-step method to a variational integrator of the same order

In the formalism of constrained mechanics, such as that which underlies the SHAKE and RATTLE methods of molecular dynamics, we present an algorithm to convert any one-step integration method to a variational integrator of the same order. The one-step method is arbitrary, and the conversion can be automated, resulting in a powerful and flexible approach to the generation of novel variational integrators with arbitrary order.

math.NA↗