Robert Hinde
Professor
Physical & Computational Chemistry
Quantum chemistry; reaction dynamics; atomic and molecular interactions
B.S., Rensselaer Polytechnic Institute (1987)
Ph.D., University of Chicago (1992)
NSF Postdoctoral Fellow
Research
My group's research activities span three broad areas. We are interested in understanding chemical dynamics and reactivity at the atomic and molecular level, based on an analysis of the underlying potential energy surface. We also study the structural and spectroscopic properties of highly quantum condensed phases such as solid hydrogen and liquid helium. Because hydrogen molecules and helium atoms have such small masses, the properties of these condensed phases are dominated by quantum mechanical zero-point energy effects. Finally, we are interested in the dynamics of small molecules (H2, CH4) adsorbed on solid surfaces or confined in small spaces such as the cavities of microporous materials.
Our research in chemical dynamics focuses primarily on the dynamics of ion-molecule and atom-molecule collisions and reactions in planetary atmospheres and interstellar space. In these rarefied environments, attractive long-range forces play a key role in facilitating reactive collisions. A major portion of our research in chemical dynamics therefore deals with the ab initio computation of potential energy surfaces for systems with these long-range forces.
Our work in the area of highly quantum condensed matter focuses on quantum Monte Carlo studies of the structure of solid hydrogen and of pure and doped hydrogen and helium clusters. We also try to interpret the beautiful high-resolution infrared absorption spectra of crystalline solid hydrogen containing low concentrations of atomic and molecular dopants.
Our studies of the dynamics of molecules adsorbed on surfaces or in nanoscale cavities are stimulated by recent neutron scattering experiments conducted by our departmental colleagues in the Larese group. These experiments show that the rovibrational spectra of small molecules such as H2 and CH4 contain detailed information about the shape of the potential energy surface governing adsorbate-surface interactions. Our simulations are aimed at extracting this information from the results of the neutron scattering experiments so that empirical adsorbate-surface interaction potentials can be tested and refined.
Representative publications
Population size bias in descendant-weighted diffusion quantum Monte Carlo simulations. G.L. Warren and R.J. Hinde, Phys. Rev. E 73, 056706 (2006). DOI: 10.1103/PhysRevE.73.056706
FPGA acceleration of a quantum Monte Carlo application. A. Gothandaraman, G.D. Peterson, G.L. Warren, R.J. Hinde, and R.J. Harrison, Parallel Computing 34, 278 (2008). DOI: 10.1016/j.parco.2008.01.009
Simulating CH4 physisorption on ionic crystals. P.J. Stimac and R.J. Hinde, Eur. Phys. J. D 46, 69 (2008). DOI: 10.1140/epjd/e2007-00285-3
A six-dimensional H2-H2 potential energy surface for bound state spectroscopy. R.J. Hinde, J. Chem. Phys. 128, 154308 (2008). DOI: 10.1063/1.2826340
Three-body interactions in solid parahydrogen. R.J. Hinde, Chem. Phys. Lett. 460, 141 (2008). DOI: 10.1016/j.cplett.2008.06.013
Direct observation of H2 binding to a metal oxide surface. J.Z. Larese, T. Arnold, L. Frazier, R.J. Hinde, and A.J. Ramirez-Cuesta, Phys. Rev. Lett. 101, 165302 (2008). DOI: 10.1103/PhysRevLett.101.165302
A hardware-accelerated quantum Monte Carlo framework (HAQMC) for N-body systems. A. Gothandaraman, G.D. Peterson, G.L. Warren, R.J. Hinde, and R.J. Harrison, Comput. Phys. Commun. 180, 2563 (2009). DOI: 10.1016/j.cpc.2009.06.027
HASPRNG: Hardware-accelerated scalable parallel random number generators. J. Lee, Y. Bi, G.D. Peterson, R.J. Hinde, and R.J. Harrison, Comput. Phys. Commun. 180, 2574 (2009). DOI: 10.1016/j.cpc.2009.07.002
Biographical sketch
Dr. Hinde received B.S. degrees in chemistry and computer science from Rensselaer Polytechnic Institute in 1987; he earned a Ph.D. degree in physical chemistry from the University of Chicago in 1992. He then undertook postdoctoral work in chemistry at Cornell University as a National Science Foundation Postdoctoral Fellow. In 1994, Dr. Hinde joined the faculty at the University of Tennessee.
