Our research focuses on (i) ab initio quantum theory of atomic and molecular electronic
structure and many-body problem in quantum mechanics, (ii) nuclear many-body problem,
(iii) molecular properties and spectroscopy, (iv) reaction dynamics,
and (v) theory of intermolecular forces. We design and apply sophisticated
quantum-mechanical methods that enable precise determination of potential
energy surfaces and property functions for both existing and hypothetical
molecular systems in their ground and excited states as well as calculations
of intermolecular potentials for van der Waals complexes.
We focus on new quantum-mechanical ("many-body") methods that include electron correlation,
particularly on the coupled-cluster theory and its highly original renormalized, extended,
multi-reference, equation-of-motion, and response variants developed by our group
that allow us to study bond breaking, radicals, biradicals, and other open-shell problems,
electronically excited states, electron-transfer processes,
molecular properties in vibrationally and electronically excited states, and transition
probability coefficients for various types of spectroscopy. Our interest is
in high accuracy methods that allow us to be predictive. We develop computer codes
for the standard and new coupled-cluster methods which we distribute through
a popular electronic structure package
GAMESS.
We combine electronic structure calculations with other first principles
simulations, including accurate calculations of ro-vibrational and electronic
spectra of molecules and van der Waals complexes.
We apply our methods to reaction mechanisms
in organic and bioinorganic chemistries.
We also study the dynamics of photo-induced and other elementary reactions.
Our new ab initio methods can be applied to other many-fermion systems
(for example, we have applied them, with considerable success, to
atomic nuclei). We are also looking for the alternative approaches to
accurate calculations for many-fermion systems with pair-wise interactions,
including the use of two-body cluster expansions to represent the virtually
exact many-fermion states.
In our research, we use advanced mathematical and computational techniques and fundamental
laws of physics to evaluate properties of molecular and other many-fermion systems
that are of interest to Chemists, Chemical Physicists, and Nuclear Theorists.
Our calculations provide ongoing experiments with new insights and allow us
to study molecular systems in the absence of experiment.
For the complete list of Professor Piecuch's publications,
please click
here.
For the Chemistry Department's
brochure page describing Professor Piecuch's
research, please click
here.
Members of our group receive high-level training, which
includes a deep understanding of fundamental chemical and physical laws and sophisticated
mathematical and computational skills that can be used in natural sciences and outside science.
We offer a wide range of topics for everybody who wants to join us.
Our group is equipped with a multi-processor Origin 2000 from Silicon Graphics,
with 1.5 GB RAM and almost 100 GB of the disk space,
and several Pentium PCs (each member of our group has a PC on his/her desk).
We also use the departmental
Supercomputer Facility, which consists of a 32-processor
Origin 3400 from Silicon Graphics, with 24 GB RAM and almost 0.5 TB of the disk
space, and, if necessary, run our jobs
on a 16-processor Origin 2400 from Silicon Graphics,
with 12 GB RAM and approximately 300 GB disk, operated jointly by
MCBI (Michigan Centre for Biological Information) and Chemistry Department.
We also use
MSU Chemical Visualization Facility, which consists of
several Silicon Graphics servers and workstations.
Last, but not least, we extensively use the powerful, multi-processor computers
at the
MSU High-Performance Computer Center.
Our research has been supported by the following agencies and programs:
Chemical
Sciences, Geosciences and Biosciences Division, Office of Basic
Energy Sciences, Office of Science,
U.S. Department of Energy (06/01/07 - 05/31/10;
for more information,
please click here).
Chemical
Sciences, Geosciences and Biosciences Division, Office of Basic
Energy Sciences, Office of Science,
U.S. Department of Energy (09/01/04 - 05/31/07;
for more information,
please click here).
Japan Society for the Promotion of Science,
the JSPS Invitation Fellowship for Research in Japan
(10/01/05-11/30/05).
National Science Foundation, ITR Small Grants
(09/01/03--08/31/06; for more information
please click here).
The Alfred P. Sloan Research Foundation (09/16/02--09/15/04).
Office of Basic Energy Sciences, SciDAC Computational Chemistry Program,
U.S. Department of Energy (09/01/01 - 08/31/04;
for more information,
please click here).
National Science Foundation, CHE-Chemical Instrumentation (08/15/99 - 07/31/02;
for more information, please click
here).
MSU Intramural Research Grant Program, Science and Engineering Award (New Faculty;
05/15/99 - 09/15/00; for more information,
please click here).
We gratefully acknowledge this support.
We were also awarded the following grant (with three other co-PIs):
National Science Foundation, PHY-Nuclear Theory
(06/01/08--05/31/11; awarded in April 2008; for more information,
please click here).
Our group collaborates or has collaborated with many other researchers,
including, for example,
Professors Mark S. Gordon
from the Iowa State University and Ames Laboratory,
Stanislaw A. Kucharski from the University of Silesia,
David J. Dean
and
Thomas Papenbrock
from the Oak Ridge National Laboratory and University of Tennessee,
Morten Hjorth-Jensen
from the University of Oslo,
John C. Polanyi
from the University of Toronto,
Donald G. Truhlar and
Christopher J. Cramer
from the University
of Minnesota,
Antonio J.C. Varandas from the University of Coimbra,
Hiroshi Nakatsuji
and Masahiro Ehara from Kyoto University,
Debashis Mukherjee from the Indian Association for the Cultivation of Science,
Karl F. Freed from
the University of Chicago,
Henry F. Schaefer III
and
Wesley D. Allen
from the University of Georgia,
Laura Gagliardi
from the University of Geneva,
and
C. David Sherrill from Georgia Tech.
Our collaboration with Professor M.S.
Gordon and
Dr. Michael W. Schmidt
focuses on the incorporation of the coupled-cluster methods and programs
developed by the Piecuch group in the popular computational chemistry
structure software package
GAMESS. Our collaboration
with Professors David J. Dean, Morten Hjorth-Jensen, Thomas Papenbrock, and, more recently, with
Professor Alex Brown from the National Superconducting Cyclotron Laboratory
at Michigan State University and Dr. Mihai Horoi from Central Michigan University
focuses on the
nuclear many-body problem.
You can contact either one of us or you can send us a message to Professor Piotr Piecuch's
secretary, Janet Haun, by clicking here
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