Transcript Theory, Computation, and Modeling for Novel Materials and

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