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David Farrelly

David Farrelly

Physical Chemistry


Contact Information

CallPhone: (435) 797-1608
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B.Sc., 1977, University of Manchester, UK
Ph.D., 1980, University of Manchester, UK


My research is in theoretical chemical physics and is primarily directed to studying the dynamics of microscopic and mesoscopic systems (e.g., quantum dots) in the classical limit of quantum mechanics, i. e., when h is small. Examples of such systems are ultrahigh atomic and molecular Rydberg states and electrons in quantum dots, sometimes called artificial atoms. The sensitivity of these systems to external electric and/or magnetic fields makes them ideal candidates to study the dynamical effects of symmetry-breaking perturbations. Practical applications include ZEKE spectroscopy that relies on the preparation and stabilization of ultrahigh Rydberg molecules (principle quantum number n _ 200) and the development of quantum electronics in which the wavelength and localization of individual electrons in a quantum dot need to be controlled. These systems all exist at the boundary of quantum and classical mechanics and display a range of novel dynamical properties such as chaos and Arnold diffusion. We investigate these systems using a variety of theoretical and numerical methods ranging from classical trajectory simulations to direct integration of the time dependent Schrödinger equation. A good review of work in this area is contained in an article in Science (vol. 273, p. 307, 1996) that features some of our research. The titles in the following list of publications provide an overview of some of our recent research activities.

Selected Recent Publications

J. A. Ramilowski and D. Farrelly, “Computation of nodal surfaces in fixed-node diffusion Monte Carlo calculations using a genetic algorithm,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS in press, 2010.

A. G. Suarez, D. Hestroffer, and D. Farrelly, “Formation of the extreme Kuiper-belt binary 2001QW(322) through adiabatic switching of orbital elements,” CELESTIALMECHANICS & DYNAMICAL ASTRONOMY 106, pp. 245–259, 2010.

J. A. Ramilowski, S. D. Prado, F. Borondo, and D. Farrelly, “Fractal Weyl law behavior in an open Hamiltonian system,” PHYSICAL REVIEW E 80, 2009.

L. Hansen, E. A. Lee, K. Hestir, L. T. Williams, and D. Farrelly, “Controlling Feature Selection in Random Forests of Decision Trees Using a Genetic Algorithm: Classification of Class I MHC Peptides,” COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING 12(5), pp. 514–519, 2009.

A. Gamboa, H. Hernandez, J. A. Ramilowski, J. C. Losada, R. M. Benito, F. Borondo, and D. Farrelly, “Chaos in the classical mechanics of bound and quasi-bound HX-He-4 complexes with X = F, Cl, Br, CN,” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11(37), pp. 8203–8213, 2009.

J. A. Ramilowski, A. A. Mikosz, D. Farrelly, J. L. Cagide Fajin, and B. Fernandez, “Rotational structure of small He-4 clusters seeded with HF, HCl, and HBr molecules,” JOURNAL OF PHYSICAL CHEMISTRY A 111(49), pp. 12275–12288, 2007.

E. A. Lee, S. A. Astakhov, and D. Farrelly, “Production of trans-Neptunian binaries through chaosassisted capture,”MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 379(1), pp. 22 9– 246, 2007.

J. Fajin, B. Fernandez, A. Mikosz, and D. Farrelly, “Accurate computations of the rovibrational spectrum of the He-HF van der Waals complex,” MOLECULAR PHYSICS 104(9), pp. 1413–1420, 2006.

M. Kalinski, L. Hansen, and D. Farrelly, “Nondispersive two-electron wave packets in a helium atom,” PHYSICAL REVIEW LETTERS 95(10), 2005.

S. Astakhov, E. Lee, and D. Farrelly, “Formation of Kuiper-belt binaries through multiple chaotic scattering encounters with low-mass intruders,” MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY 360(2), pp. 401–415, 2005.