Professor Piotr Piecuch's Research Group
Michigan State University

This is the old web site (good until October 14, 2013). The NEW and UPDATED web site can be found here.

Our research focuses on (i) ab initio quantum theory of molecular electronic structure, nuclei, and other many-body systems, (ii) molecular properties and spectroscopy, (iii) reaction dynamics and mechanisms, and (iv) 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, calculations of intermolecular potentials for van der Waals complexes, and studies of nuclear structure. We focus on new quantum 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. We also develop local correlation coupled-cluster methods, which can be applied to large molecular systems with hundreds of non-hydrogen atoms and which are characterized by the linear scaling of the CPU time with the system size and coarse-grain parallelism, while preserving high accuracies that coupled-cluster theories offer for smaller molecules. In addition to pure variants of local coupled-cluster methods that utilize one particular approximation, we are interested in the development of multi-level extensions of local correlation approaches that enable us to combine high-level methods based on coupled-cluster theory with the low-order approaches, such as the second-order many-body perturbation theory, without splitting molecular systems into ad hoc fragments and saturating dangling bonds.

Our main interest is in high accuracy methods and methods based on first principles of quantum mechanics (no empirical parameters other than fundamental constants) 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 chemistry, and reactions relevant to combustion, catalysis, and atmospheric studies. We also study dynamics of photo-induced and other elementary reactions, and molecular electronic spectra, of interest in various areas of chemistry. Our new ab initio methods based on coupled-cluster wave function ansatz can be applied to other many-fermion systems (for example, we have applied them, with considerable success, to atomic nuclei, introducing modern coupled-cluster approaches developed earlier by us and others in the context of quantum chemistry to nuclear physics). We also examine 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, molecular, and condensed matters 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, with hyperlinks, please click here (or here for the version without links). For the Chemistry Department's brochure page describing Professor Piecuch's research, please click here. For the more complete information about Professor Piecuch's academic career and biography, please go here. According to the ISI Web of Knowledge, as of October 9th, 2013, the scientific articles authored or co-authored by Piotr Piecuch and included in the ISI Web of Knowledge databases, excluding conference proceedings, have received 7,476 citations (Hirsch's h-index = 50; 43.47 citations per paper). On October 9th 2013, Google Scholar reported 8,381 citations and h-index of 51.

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 owns two powerful 32-CPU PowerEdge R910 systems from Dell, in addition to a number of well-configured quad- and dual-core core Dell PCs and Origin 2000 from SGI. Each of the two PowerEdge R910 systems from Dell is a powerful, multi-processor computer server that contains, as major components, 32 cores, arranged as four 8-core Intel Xeon X7560 2.26GHz processor boards, and 256 GB RAM. Both nodes have multiple 300 GB disks arranged in RAID configurations to increase the I/O performance (14 on one node and 13 on another). We are most grateful to the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy, for providing the necessary funds to purchase these systems. We also have a dedicated access to a third node of the same kind, available to theory groups in the Department of Chemistry only. Some of our computations are performed on the multi-processor computer systems at the MSU High-Performance Computing Center and the departmental Supercomputer Facility.

Our research has been supported by the following agencies and programs:

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).


Mr. Adeayo O. Ajala


Graduate (Ph.D.) Student


Mr. Nicholas P. Bauman


Graduate (Ph.D.) Student


Mr. Jared A. Hansen


Graduate (Ph.D.) Student


Prof. Piotr Piecuch


University Distinguished Professor. Elected Fellow of the American Association for the Advancement of Science (2011); Elected Fellow of the American Physical Society (2008); Elected Member of the European Academy of Arts, Sciences, and Humanities (Paris, France; 2003); Invited Professor at the Institute for Molecular Science in Okazaki, Japan (2012-2013); Professor S.R. Palit Memorial Lecturer at the Indian Association for the Cultivation of Science (2007); Profesor Catedratico Visitante at the University of Coimbra (2006); Invited Fellow of the Japan Society for the Promotion of Science and Visiting Professor at Kyoto University (2005); QSCP Promising Scientist Prize of Centre de Mecanique Ondulatoire Appliquee (France, 2004); Alfred P. Sloan Research Fellow (2002-2004); Wiley-International Journal of Quantum Chemistry Award (2000); The Polish Chemical Society Award for Research (1992, 1986) (for more information, please see here)

Dr. Jun Shen


Postdoctoral Research Associate (2010-present)



Janelle A. Bradley

Graduate Student (2008-2010)

Dr. Rudolf Burcl

Postdoctoral Research Associate (1999-2000)

Assistant Professor in the Department at Chemistry of Marshall University (2004-2011)

Jonathon Clapham

Undergraduate Research Student (Fall 2011)

Dr. Jesse Edwards

Postdoctoral Research Associate (1999-2000)

Currently, Associate Professor in the Department of Chemistry at the Florida Agricultural and Mechanical University

Bradley S. Elkus

Undergraduate Student (Fall 2006, Fall 2007, Summer 2009, Fall 2009)

Dr. Peng-Dong Fan

Graduate (Ph.D.) Student (2001-2005)

Postdoctoral Research Associate at Pacific Northwest National Laboratory (2007-2009); Postdoctoral Research Associate in the Department of Chemistry at the University of Florida (2005-2007; with Professor So Hirata)

Dr. Jeffrey R. Gour

Graduate (Ph.D.) Student (2005-2010), National Science Foundation Research Fellow (2005-2009), and Postdoctoral Research Associate (2010)

Currently, Server Systems Engineer at Epic; previously, Postdoctoral Research Associate in the Department of Chemistry at Stanford University (2010-2011; with Professor Todd J. Martinez)

Jason Heist

Undergraduate Research Student (Fall 1999)

Dan Hogan

Undergraduate Research Student (Spring 1999)

Dr. Ruth L. Jacobsen

Graduate (Ph.D.) Student (1999-2005, co-advised with Professor Katharine C. Hunt)

Currently, Visiting Senior Research Scientist at NIST; previously, NIST-ARRA (American Reinvestment and Recovery Act) Senior Fellow (2010-2011), Research Analyst at Center for Naval Analyses (2007-2009), and Visiting Lecturer at Michigan State University (2005-2007)

Krzysztof Jedziniak

Graduate Student (2001/02)

Dr. Armagan Kinal

Postdoctoral Research Associate and NATO-B1/TUBITAK Postdoctoral Fellow (2004-2006)

Currently, Associate Professor in the Department of Chemistry at Ege University (Turkey)

Dr. Karol Kowalski

Research Assistant Professor (2004), Postdoctoral Research Associate (1999-2004)

Currently, Senior Research Scientist at Pacific Northwest National Laboratory

Professor Stanislaw A. Kucharski

Visiting Professor (Spring 2004)

Professor in the Institute of Chemistry and Vice President for Finance and Development at the University of Silesia (Poland)

Elizabeth Kratz

REU Student (Summer 2000)

Tomasz Kus

Visiting Scholar (Spring 2004)

Dr. Wei Li

Research Assistant Professor (2010), Postdoctoral Research Associate (2007-2010)

Currently, Associate Professor in School of Chemistry and Chemical Engineering at Nanjing University, China

Dr. Jesse J. Lutz

Graduate (Ph.D.) Student (2006-2011)

Currently, Postdoctoral Associate at Durham University, U.K. (with Professor J.M. Hutson)

Dr. Maricris Lodriguito Mayes

Graduate (Ph.D.) Student (2002-2007)

Currently, Postdoctoral Appointee at the Leadership Computing Facility at Argonne National Laboratory (with Dr. G. Fletcher and Professor M.S. Gordon); previously, Postdoctoral Research Associate in the Department of Chemistry at Northwestern University (2007-2011; with Professor George C. Schatz)

Dr. Michael J. McGuire

Graduate (Ph.D.) Student (2000-2006)

Dr. Ian Sedrick O. Pimienta

Graduate (Ph.D.) Student (1999-2003)

Currently, Assistant Professor in the Department of Chemistry at Troy University; previously, Postdoctoral Research Associate in the Center for High Performance Computing at the University of Utah (with Professor Julio C. Facelli) and in the Department of Chemistry at Iowa State University (2004-2007; with Professor Mark S. Gordon)

Dr. Vladimir Spirko

Visiting Associate Professor (Fall 1998, Fall 1999)

Currently, Emeritus at the Institute of Organic Chemistry and Biochemistry of the Academy of Sciences of the Czech Republic; previously, Senior Research Officer in the Center for Biomolecules and Complex Molecular Systems and the J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic

Dr. Marta Wloch

Research Assistant Professor (2006-2007), Postdoctoral Research Associate (2004-2006)

Currently, Assistant Professor in the Department of Chemistry at Oakland University; previously, Assistant Professor in the Department of Chemistry at Michigan Technological University (2007-2011)

Professor P. Piecuch's brochure page: a pdf file

Our group collaborates or has collaborated with many researchers, including

  • Professor Wesley D. Allen, University of Georgia
  • Professor Rodney J. Bartlett, University of Florida
  • Dr. Valérie Blanchet, Université Bordeaux (previously, Université Paul Sabatier, Toulouse), France
  • Professor B. Alex Brown, Michigan State University
  • Professor Grzegorz Chalasinski, University of Warsaw, Poland
  • Professor Christopher J. Cramer, University of Minnesota
  • Professor Imre G. Csizmadia, University of Toronto, Canada
  • Dr. David J. Dean, Oak Ridge National Laboratory
  • Professor Roger L. DeKock, Calvin College
  • Professor Masahiro Ehara, Institute for Molecular Science, Japan (also, Kyoto University)
  • Professor Karl F. Freed, University of Chicago
  • Professor Laura Gagliardi, University of Minnesota (previously, University of Geneva, Switzerland)
  • Professor Yingbin Ge, Central Washington University
  • Professor Mark S. Gordon, Iowa State University and Ames Laboratory
  • Professor William H. Green, Massachusetts Institute of Technology
  • Professor So Hirata, University of Illinois at Urbana-Champaign (previously, University of Florida and PNNL)
  • Professor Morten Hjorth-Jensen, University of Oslo, Norway
  • Dr. Mihai Horoi, Central Michigan University
  • Professor Maria Jaworska, University of Silesia, Poland
  • Professor Bogumil Jeziorski, University of Warsaw, Poland
  • Professor Pawel M. Kozlowski, University of Louisville
  • Professor Stanislaw A. Kucharski, University of Silesia, Poland
  • Dr. Joseph I. Landman, Scalable Informatics
  • Professor Benjamin G. Levine, Michigan State University
  • Professor Shuhua Li, Nanjing University
  • Professor Horia Metiu, University of California, Santa Barbara
  • Dr. Felicja Mrugala, Nicholas Copernicus University, Poland
  • Professor Debashis Mukherjee, Indian Association for the Cultivation of Science
  • Dr. Monika Musial, University of Silesia, Poland
  • Professor Hiroshi Nakatsuji, Quantum Chemistry Research Institute, Japan (previously, Kyoto University)
  • Professor Marcel Nooijen, University of Waterloo, Canada
  • Professor Josef Paldus, University of Waterloo, Canada
  • Professor T. Papenbrock, University of Tennessee
  • Dr. Jiri Pittner, Academy of Sciences of the Czech Republic
  • Professor John C. Polanyi, University of Toronto, Canada
  • Dr. Cristina Puzzarini, University of Bologna, Italy
  • Professor Robert Roth, Technische Universität Darmstadt, Germany
  • Professor Pascale Roubin, Université de Provence-CNRS, France
  • Professor Henry F. Schaefer III, University of Georgia
  • Dr. Michael W. Schmidt, Iowa State University and Ames Laboratory
  • Professor C. David Sherrill, Georgia Institute of Technology
  • Professor Pedro J. Silva, Universidade Fernando Pessoa, Portugal
  • Dr. Vladimir Špirko, Academy of Sciences of the Czech Republic
  • Professor Malgorzata M. Szczesniak, Oakland University
  • Professor Donald G. Truhlar, University of Minnesota
  • Professor Antonio J.C. Varandas, University of Coimbra, Portugal
  • Professor Tomasz A. Wesolowski, University of Geneva, Switzerland
  • Professor Angela K. Wilson, University of North Texas
  • Professor Theresa L. Windus, Iowa State University
  • You can contact either one of us or you can send us a message to Professor Piotr Piecuch's secretary, Ms. DeAnn Pierce, by clicking here

    © Piotr Piecuch
    Wed Jul 24 13:00:00 EDT 2013