An Institute for Theory and Computation In Molecular and Materials Sciences at the

University of Florida

Theory & Computation for Atomic & Molecular Materials Systems

Quantum Theory Project

Presented by:John R. SabinProfessor of Physics

http://www.qtp.ufl.edu

Who We Are

12 Physics & Chemistry Faculty1 Resident Adjunct 7 Adjunct Faculty4 Staff26 Postdocs34 Graduate students4 Undergraduate Students

QTP is an interdisciplinary, international research group specializing in:

Atomic and Molecular Physics & Dynamics

Theoretical Chemical Physics

Quantum Chemistry

Materials Simulations

Algorithms and software for the foregoing

QTP is the world's largest academic group in computational and theoretical chemical physics and quantum chemistry.

What We Do

Working across the traditional boundary between Physics and Chemistry is increasingly important for progress in nano-scale systems, molecular-scale biology, and new materials. QTP overcomes that barrier with:

Dual appointments for facultyTeaching interdisciplinary graduate courses

Members from both disciplines on graduate students committees

Projects which provide a research opportunity for undergraduatesOur large-scale computing laboratory

The Sanibel SymposiumExternal funding of over $1.7 million FY 2005-06 and 2.5 million FY 2006/07*

*from DSR Award Database

How We Do It

MEETINGS

Sanibel Symposium6 day annual meetingabout 200 – 250 participants

Pan American Workshop2 day, biennial meetingalternates between US and Mexicoabout 60 participants

Other meetings and shortcourses (e.g. Werner Brandt)

Website for more information, research summaries, history, etc:

http://www.qtp.ufl.edu

Faculty

Rodney J. Bartlett, Graduate Research Professor in Chemistry and Physics, is primarily interested in developing the theory and application of first principle electronic structure theory for molecules.

Hai-Ping Cheng, Associate Professor in Physics and Chemistry, aims her main research at simulation of properties of large clusters and surface effects.

Erik Deumens, Scientist in Chemistry and Physics and Director of the UF HPC Center and J. C. Slater Computing Laboratory. His main research interest is in structured software design and time-dependent studies of the interaction of electrons and nuclei in molecules.

Frank E. Harris, Resident Adjunct Professor in Chemistry, focuses on applied mathematics, specifically new methods and algorithms for electronic structure calculations and simulations of materials.

Jeffrey L. Krause, Professor in Chemistry and Physics, does research in quantum molecular dynamics of laser controlled experiments, in particular laser-controlled bond breaking.

So Hirata, Assistant Professor in Chemistry, developing an artificial intelligence system that can perform tedious mathematical derivations and computer implementations of new chemical theories whose complexity exceeds normal human comprehension.

Henk J. Monkhorst, Professor in Physics and Chemistry, is working primarily on innovative forms of controlled nuclear fusion

David A. Micha, Professor in Chemistry and Physics, is concerned with many-body collision theory, quantum molecular dynamics, many-electron description of time-dependent molecular phenomena, and statistical mechanics of response and rate processes.

Kenneth M. Merz, Jr., Professor in Chemistry, has research interests including metalloenzyme structure and function, structure-based drug design, and Quantum Chemistry.

N. Yngve Öhrn, Professor in Chemistry and Physics, is studying time-dependent descriptions of the interaction between electrons and nuclei using Electron Nuclear Dynamics.

Adrian E. Roitberg, Assistant Scientist in Chemistry, is working on accurate calculations of biologically relevant molecular systems. He is also interested in advanced visualization.

John R. Sabin, Professor in Physics and Chemistry, is working on the interaction between high energy radiation and matter, in particular the stopping power of materials.

Samuel B. Trickey, Professor in Physics and Chemistry, has research interests in Density Functional Theory, especially applied to thin films, to solids at high pressure, and to multi-scale simulations.

We also operate together with the ACIS Lab in Electrical and Computer Engineering, an IBM cluster 1600 running AIX 5.2 with 192 CPUs (Power PC) and 1.5 TB of storage. This cluster has a fast 100MBs SP switch

A room with 9 visualization workstations (Power PC) is used for training in computational chemistry and physics, and for programming classes.

http://www.qtp.ufl.edu/slaterlab

J.C. Slater Computing Lab