Professor of Chemistry
email: whaley@berkeley.edu
office: 219 Gilman
phone: 510.643.6820
Research Group
Recent Publications
Research Interests
Physical and Theoretical Chemistry, Cluster and Nano Science, Quantum Information and Computation — Quantum mechanics of clusters and advanced materials.
Theoretical research in Professor Whaley's group is focused on elucidating and manipulating chemical dynamics in strongly quantum environments. Our current interests lie in i) quantum behavior of nanoscale clusters, and ii) molecular aspects of Quantum Computation.
Clusters present a major challenge to chemistry and physics. These systems are intermediate in size between molecular and bulk, and often display marked finite size scaling of their physical and chemical properties. Too large for conventional 'molecular' techniques, they are also too small for traditional bulk theoretical methods, and therefore require new approaches to be developed for analysis of their energetic, structural and dynamical properties. We study a wide range of clusters in the nanoscale regime, ranging from weakly bound van der Waals aggregates of helium and hydrogen ("quantum clusters") to strongly covalently bound semiconductor clusters. Quantum clusters of helium with 20 - 105 atoms are liquid-like but can display a high degree of local ordering upon addition of molecular species. These clusters provide a novel, gentle environment for ultra-cold, high resolution, molecular spectroscopy which is just beginning to be explored experimentally. Elucidation of the relation between the new chemistry displayed by these clusters and the unusual physical properties of bulk superfluid helium is an important goal. Theoretical methods and algorithms for large scale molecular level calculations are being developed for characterization of factors affecting structure, dynamics, and impurity spectroscopy in these nanoscale quantum matrices. Very different problems are posed by covalently bonded semiconductor clusters of materials such as CdSe or Si, which show bulk lattice structure over the entire size range 10 - 100 Å (50 - 104 atoms) but display strongly size dependent electronic properties. The size scaling of optoelectronic properties are components in the development of a fundamental understanding which may be used to design novel nanocrystalline clusters with interesting device applications.
Quantum information processing employs superposition, entanglement, and probabilistic measurement to encode and manipulate information in very different ways from the classical information processing underlying current electronic technology. Dramatic advances in quantum computational algorithms based on the parallelism resulting from quantum mechanical state evolutions, have led to experimental efforts to implement small scale quantum logic devices. Our theoretical work on decoherence, optimal universal quantum computation, and scalable quantum arrays, seeks to define and facilitate the physical implementation of scalable quantum computations.
Biography
Professor, born 1956; B.A. Oxford University (1978); Nuffield Scholar (1974-78); Kennedy Fellow, Harvard University (1978-79); M. Sc. (1982), Ph.D. University of Chicago (1984); Golda Meir Fellow, Hebrew University, Jerusalem (1984-85), Post Doctoral Fellow, Tel Aviv University (1985-86); Bergmann Award (1986); A. P. Sloan Foundation Fellow (1991-93); Member, ACS, APS, Deutsche Bunsen Gesellschaft; Alexander vonHumboldt Senior Scientist (1996-97); Fellow, American Physical Society (2002-); Miller Institute for Basic Research in Science Professor, University of California, Berkeley (2002-2003).