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I am a member of the Quantum Theory
Project.
I have a split appointment in the
Department of Chemistry
and in the Department of Physics
of the University of Florida.
Detials of my activities and list of publications can be
found in my CV.
Service
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Research
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Since 1986,
Yngve
Öhrn, and several postdocs and graduate
students
and I have developed the theory of the Electron Nuclear
Dynamics (END). I am the principle author of the
software package ENDyne
implementing this theory.
The effort from 2005 until now has been to extend END to
multi-configuration wave function. We call this dynamic
MC wave function method vector Hartree-Fock
(VHF).
We are now, Winter 2008, in the final stages of
debugging the new code.
- Since 2003 I have been deeply involved with
Rod Bartlett and
ACES Q.C.in the design
of a parallel version of
ACES II,
which was completed in Jan 2006 with the announcemnet of
ACES III. We are now trying to make this design scale to
the new frontier of High Performance
Computing: petascale computing.
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During 2004 and 2005,
John
Klauder and I worked a project to investigate
self interacting field theories using lattice
Monte-Carlo computations.
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Teaching
- Since July 2004, I have been working on a book on
Quantum Mechanics.
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This Fall 2004 I gave a series of lectures
High Performance Computing Topics.
It discusses all issues involved in programming for scientifc
computing: including architecture of modern CPU's and parallel
computers, object oriented design, correct programming (Fortran
95 is used as example language), debugging and performance
analysis, message passing programming, and thread programing.
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This material has been updated since the previous courses
taught in Summer of 2001 and Spring of 2000 on
parallel and advanced programming.
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Since 1994, I use the development of a high performance,
portable, parallel software library for quantum chemical
integrals, called QTIP as
testing ground for research and teaching of high quality
software engineering.
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