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

1. Quantum Theory Project An Institute for Theory and Computation In Molecular and Materials Sciences at the University of Florida Theory & Computation for Atomic & Molecular Materials Systems Presented by: John R. Sabin Professor of Physics http://www.qtp.ufl.edu

2. Who We Are 12 Physics & Chemistry Faculty 1 Resident Adjunct 7 Adjunct Faculty 4 Staff 26 Postdocs 34 Graduate students 4 Undergraduate Students

3. What We Do 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.

4. How We Do It 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 faculty Teaching interdisciplinary graduate courses Members from both disciplines on graduate students committees Projects which provide a research opportunity for undergraduates Our large-scale computing laboratory The Sanibel Symposium External funding of over $1.7 million FY 2005-06 and 2.5 million FY 2006/07* *from DSR Award Database

5. MEETINGS Sanibel Symposium 6 day annual meeting about 200 – 250 participants Pan American Workshop 2 day, biennial meeting alternates between US and Mexico about 60 participants Other meetings and shortcourses (e.g. Werner Brandt) Website for more information, research summaries, history, etc: http://www.qtp.ufl.edu

6. 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.

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

8. Kenneth M. Merz, Jr., Professor in Chemistry, has research interests including metalloenzyme structure and function, structure-based drug design, and Quantum Chemistry. 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. Henk J. Monkhorst, Professor in Physics and Chemistry, is working primarily on innovative forms of controlled nuclear fusion

9. 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.

10. J.C. Slater Computing Lab 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