Theory, Computation, and Modeling for Novel Materials and Molecules

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Institute for Theory and Computation in
Molecular and Materials Sciences
Quantum Theory Project
Theory, Computation, and Modeling for Novel
Materials and Molecules
Presented by Samuel B. Trickey Professor,
Physics and Chemistry Departments Director QTP
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Who We Are
6 Chemistry Faculty 4 Physics Faculty 1 Resident
Adjunct 4.5 FTE staff 6-10 Postdocs 12-15
Graduate students 1-3 Undergraduate Students 2-3
Senior Visitors 3 Industrial Affiliates (Aces-QC,
Hypercube)
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What We Do
QTP is an interdisciplinary, international
research group specializing in Quantum
Chemistry Theoretical Chemical
Physics 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.
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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 million/yr
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MEETINGS
Sanibel Symposium 6 day annual meeting about
300 participants Pan American Workshop 2 day,
biennial meeting alternates between US and
Mexico about 60 participants Other meetings and
shortcourses (e.g. Werner Brandt, Coupled Cluster
Theory and Electron Correlation, Theoretical
Chemistry in Biology, Swedish-American Symposium
on the Foundations of Quantum Theory in
Chemistry, Molecular Physics, and Biology,
Z-Fest, etc.)
Website for more information, research summaries,
history, etc http//www.qtp.ufl.edu
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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 manager of the J. C. Slater
Computing Laboratory, which is the shared
computational facility of QTP. His main research
interest is in structured software design and
time-dependent studies of the interaction of
electrons and nuclei in molecules using the
Electron Nuclear Dynamics method. Frank E.
Harris, Resident Adjunct Professor in Chemistry,
focuses on applied mathematics, specifically new
methods and algorithms (or major improvements)
for electronic structure calculations and
simulations of materials.
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Faculty
Faculty
Jeffrey L. Krause, Associate Professor in
Chemistry and Physics, does research in quantum
molecular dynamics of laser controlled
experiments, in particular laser-controlled bond
breaking. David A. Micha, Professor in Chemistry
and Physics, directs his research toward the
theoretical and computational aspects of
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 N.
Yngve Öhrn, Professor in Chemistry and Physics,
is studying time-dependent descriptions of the
interaction between electrons and nuclei using
the Electron Nuclear Dynamics method and the
theory of propagators. He is currently the
organizing coordinator for the Sanibel Symposium.
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Faculty
Adrian E. Roitberg, Assistant Scientist in
Chemistry, is working on accurate calculations of
biologically relevant molecular systems and
processes using proven methods from Quantum
Mechanics, Statistical Mechanics and Molecular
Dynamics. 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. He has also served as Director for
Information Resources and Technologies at the
College of Liberal Arts and Sciences since
January 1998. Samuel B. Trickey, Professor in
Physics and Chemistry, is the current director
of QTP. He served 5 years as Executive Director,
Information Technologies and Services for U.
Florida (1991-1996). His main research interest
is in Density Functional Theory, especially
applied to thin films, to solids at high
pressure, and multi-scale simulations.
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J.C. Slater Computing Lab - XENA Project
Configuration of XENA I Decommissioned,
November 2002 Configuration of XENA II 192
nodes, each with 135 MHz POWER2SC CPU, 1
GB of RAM and 9 GB of disk space. All nodes
are connected by a 150 MB/sec full duplex,
redundant path SP switch. The system has 420 GB
of global storage consisting of 192 2.2 GB disks
on 16 SSA controllers made available to each node
through the SP switch as a GPFS (general
parallel file system). Configuration of XENA
III 127 nodes each with 160 MHz POWER2
Super Chip CPU, 512 MB RAM, 9 GB disk, 150
MB/sec SP Switch. The system has 1.4 TB of
global SSA disk storage in 3 racks with 20
drawers, each with 16 4.5 GB disks accessible
through 16 SSA 80 MB/s adapters.
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J.C. Slater Computing Lab - Visualization Project
The lab was created in the Spring of 2001 with
two major funding sources IBM Shared
University Research (plus University matching)
award to Professor Hai-Ping Cheng as P.I provided
nine RS/6000 workstations. NSF Major Research
Instrumentation award to Professor Sam Trickey as
P.I. and Professors Chris Stanton, Hai-Ping Cheng
and Jeff Krause as co-P.I.s with matching
provided the 3D ImmersaDesk visualization screen
and the SGI Onyx 2000. The lab is for use by
Physics and QTP researchers with a focus on
simulation of clusters, surfaces, and large
molecules and on visualization of such systems.
The lab can also be used for training and
advanced classes on simulation and programming
methods.