- At the 2009 MERCURY conference at Hamilton College
in Clinton, NY, I gave a talk on The state
of Computational Quantum Chemistry with two movies
made by Olivier Quinet of a proton scattering on the
water dimer:
impact and
breakup.
The lecture was
recorded in MP4
format and can be viewed e.g. with
QuickTime.
The first 8 minutes are the introduction to the
conference. The head visible at the bottom of the
screen is that of Prof. Roald Hoffman.
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With Beverly Sanders of the UF CISE department and
Victor Lotrich, Mark Ponton, Ajith Perera, and Rod
Bartlet we are developing a domain-specific-language
(DSL) based approach to massively parallel programming
of complex software systems for molecular and materials
processes. Funding comes from DOE and NSF, as well as
DOD Army and Air Force.
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- In the February 2009, Victor Lotrich and I
taught an introductory workshop for programming in
SIAL (super instruction assembly language), which is
the productive language to write software designed with the
Super Instruction Architecture (SIA).
I taught a 5 lecture course on SIA and SIAL at the
Summer school on HPC in Chemistry at the University
of Tennessee, Knoxville, Aug 4-7, 2009:
Architecture and language
definitions, Workings and
performance, Algorithms
- Since July 2004, I have been working on a book on
Quantum Mechanics that presents a cohenerent view of
quantum mechanics and quantum field theory, as well as
statistcal quantum mechanics.
-
In the Fall 2004 I gave a series of lectures
High Performance Computing Topics.
It discusses all issues involved in programming for scientific
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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- Since 2003 I have been working as software architect
and project manager with
Rod Bartlett and
ACES Q.C.in the
design of the super instruction architecture (SIA)
for scalable parallel software development.
This environment has been used to write
ACES III,
a parallel implementation of Coupled Cluster methods.
During the Summer of 2009, we managed to run a CCSD(T)
calculation in the molecule RDX with ACES III on 60,000
cores of the Cray XT5 Jaguarpf of the DOE facility at
Oak Ridge, Tennessee. During the Spring of 2010, we got
up to 86,000 cores with a new SIAL program for building
the Fock matrix.
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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). The code was completed and debugged just
before Christmas 2008.
We are now starting to run the first VHF
calculations on atoms and some simple molecules to test
the theory and the algorithms.
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Since 2007, I am working with
Beverly Sanders to investigate applications of
the Super Instruction Architecture to other domains than
computational chemistry.
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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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