Piotr Piecuch

Quantum Chemistry and Physics


University Distinguished Professor

Office: 17 CEM

Phone: 355-9715 x223


Adjunct Professor of Physics


Visit Website


Primary Research Area

Theoretical and Computational (Th)

Other Area(s) of Interest

Chemical Physics (CP)

Inorganic (In)

Nuclear (Nu)

Organic (Or)

Organometallic (Om)

Physical (Ph)

Research

(Research Description PDF)

My research program focuses on (i) ab initio quantum theory of molecular electronic structure and other many-body systems, (ii) molecular properties, spectroscopy, and photochemistry, (iii) reaction mechanisms and dynamics, and (iv) theory of intermolecular forces. We design and apply quantum-mechanical methods that enable precise determination of potential energy surfaces and property functions for both existing and hypothetical molecular species in their ground and excited states. We are also interested in accurate quantum calculations for strongly correlated systems, weakly interacting molecular clusters, and atomic nuclei.

Quantum theory of molecular electronic structure. The key to understanding molecular electronic structure and dynamical behavior of molecules is an accurate assessment of the many-electron correlation effects. Our group focuses on the development and applications of new quantum-mechanical methods that include correlation, particularly on the coupled-cluster theory and its renormalized, active-space, extended, multi-reference, and response variants that allow us to study bond breaking, 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 are characterized by the linear scaling of the CPU time with the system size and natural parallelism, and their multi-level extensions that can be applied to high accuracy ab initio calculations for systems with hundreds of atoms. Our primary interest is in high-accuracy methods that allow us to be predictive. We write computer codes for the standard and new coupled-cluster methods which are distributed world-wide through a popular electronic structure package GAMESS. Our methods are also available in NWChem.

Many-body methods of quantum mechanics and nuclear physics. Our new ab initio methods for many-electron systems can be applied to other many-fermion systems, including atomic nuclei. We performed several highly successful ab initio coupled-cluster calculations for 4He, 16O, and valence systems around 16O using modern nucleon-nucleon interactions. We also carried out unprecedented coupled-cluster calculations for 56Ni and its isotopes. We are 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.

Molecular properties, spectroscopy, and photochemistry. We use linear-response coupled-cluster methods, along with other ab initio approaches, to calculate molecular multipole moments and (hyper)polarizabilities and the effect of nuclear motion on these properties. We use first-principles theories to obtain rovibrational and electronic spectra, including van der Waals precursors of photo-induced charge-transfer reactions. We have recently demonstrated that the lowest excited state of methylcobalamin should be interpreted as metal-to-ligand charge-transfer excitation and that azulene possesses the doubly excited state below the ionization threshold, which can drive multi-photon ionization experiments related to Rydberg fingerprint spectroscopy.

Reaction mechanisms and dynamics. We performed successful computational studies for several important organic chemistry reactions, including the Cope rearrangement of 1,5-hexadiene, cycloaddition of cyclopentyne to ethyl­ene, thermal stereomutations of cyclopropane, and isomerization of bicyclo­[1.1.0]butane to buta-1,3-diene. We carried out unprecedented coupled-cluster calculations for CuO2 and Cu2O2 systems, relevant to oxygen activation by metalloenzymes, for photoisomerizations of acetylacetone, for diffusion of atomic oxygen on the silicon surface, for proton-transfer reactions between the dithiophosphinic acids and water molecules, relevant to nuclear waste management, for aerobic oxidation of methanol on gold nanoparticles, and for the Co-C bond dissociation in methylcobalamin, relevant to catalytic properties of B12. We also studied the photo-induced charge-transfer (“harpooning”) reactions between alkali and alkaline earth metal atoms and halides. In particular, we combined ab initio and dynamical approaches to characterize quasi-bound states of van der Waals molecules that are precursors of these reactions.

Intermolecular interactions. Intermolecular potentials are a necessary ingredient for the determination of the structure, stability, and dynamics of weakly bound clusters and condensed phases. We are interested in pair-wise non-additive interactions, which are important when three or more atoms or molecules interact, and study interactions in dimers.

Selected Publications

Doubly Electron-Attached and Doubly Ionized Equation-of-Motion Coupled-Cluster Methods with 4-particle-2-hole and 4-hole-2-particle Excitations and their Active-Space Extensions, J. Shen and P. Piecuch, J. Chem. Phys. 2013, 138, 194102.

Communication: Existence of the Doubly Excited State that Mediates the Photoionization of Azulene, P. Piecuch, J.A. Hansen, D. Staedter, S. Faure, and V. Blanchet, J. Chem. Phys. 2013, 138, 201102.

Communication: Determining the Lowest-Energy Isomer of Au8 : 2D, or not 2D,  J.A. Hansen, P. Piecuch, and B.G. Levine,  J. Chem. Phys. 2013, 139, 091101.

Aerobic Oxidation of Methanol to Formic Acid on Au8: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations, J.A. Hansen, M. Ehara, and P. Piecuch, J. Phys. Chem. A 2013, 117, 10416.

Evaluation of Density Functional Methods on the Geometric and Energetic Descriptions of Species Involved in Cu+-Promoted Catalysis, C.E.P. Bernardo, N.P. Bauman, P. Piecuch, and P.J. Silva, J. Mol. Model. 2013, 19, 5457.

Extension of Coupled-Cluster Theory with a Non-iterative Treatment of Connected Triply Excited Clusters to Three-Body Hamiltonians, S. Binder, P. Piecuch, A. Calci, J. Langhammer, P. Navrátil, and R. Roth, Phys. Rev. C 2013, 88, 054319.

Doubly Electron-Attached and Doubly Ionised Equation-of-Motion Coupled-Cluster Methods with Full and Active-Space Treatments of 4-particle-2-hole and 4-hole-2-particle Excitations: The Role of Orbital Choices, J. Shen and P. Piecuch, Mol. Phys. 2014, 112, 868

CV

M.Sc., 1983, Univ. of Wro­claw (Poland)

Ph.D., 1988, Univ. of Wro­claw

Postdoctoral Fellow, 1988-91, Univ. of Waterloo (Can­ada)

Adjunct, 1990-92, Univ. of Wroclaw

Post­doc­toral Associate, 1992-93, Univ. of Arizona

Visiting Assistant Professor, 1994-95, Univ. of Waterloo

Visiting Assistant Professor, 1995-97, Univ. of Toronto

Post­doc­toral Associate, 1997-98, Univ. of Florida

Adjunct Assistant Professor, 2000-2003, Univ. of Waterloo

Alfred P. Sloan Research Fellow, 2002-04

Invited Fellow of JSPS and Vis. Prof., 2005, Kyoto Univ. (Japan)

Vis. Prof., Univ. of Coimbra (Portugal), 2006

Palit Memorial Lecture, IACS, Kolkata, 2007

Elected Member, Eur. Acad. of Arts, Sciences and Humanities, Paris, France

Fellow of the American Physical Society.

Fellow of the American Association for the Advancement of Science

Invited Prof., Inst. for Molecular Sci., Okazaki (Japan), 2012-13

Awards/Honors

2015 Distinguished Fellow of the Collegium of Eminent Scientists The Kosciuszko Foundation
2015 Co-organizer Symposium “Recent Progress in Molecular Theory for Excited-State Electronic Structure and Dynamics” at Pacifichem 2015
2014 - 2016 Outstanding Reviewer Chemical Physics Letters (Elsevier publication)
2014 - 2017 Adjunct Professor Michigan State University
2013 International Advisory Board 8th Congress of the International Society for Theoretical Chemical Physics, Budapest, Hungary
2013 International Scientific Committee 18th International Workshop Quantum Systems in Chemistry and Physics, Paraty (Rio de Janeiro), Brazil
2012 - 2013 Invited Professor and Scientist Institute for Molecular Science, Okazaki, Japan
2012 Co-editor Progress in Theoretical Chemistry and Physics, Volume 22 (2012)
2012 International Scientific Committee 17th International Workshop Quantum Systems in Chemistry and Physics, Turku, Finland
2012 Co-editor Progress in Theoretical Chemistry and Physics, Volume 26 (2012)
2011 International Scientific Committee 16th International Workshop Quantum Systems in Chemistry and Physics, Kanazawa, Japan
2011 Guest Co-editor International Journal of Quantum Chemistry, Volume 111, Issue 2 (2011)
2011 Elected Fellow American Association for the Advancement of Science
2011 International Scientific Committee 7th Congress of the International Society for Theoretical Chemical Physics, Tokyo, Japan
2010 International Scientific Committee 15th International Workshop Quantum Systems in Chemistry and Physics, Cambridge, UK
2010 Editorial Board Handbook of Research on Computional and System Biology: Interdisciplinary Applications
2009 Co-editor Progress in Theoretical Chemistry and Physics, Volume 19 (2009)
2009 - 2009 Editorial Board Research Letters in Physical Chemistry
2009 Editorial Board Advances in Physical Chemistry
2009 Co-editor Progress in Theoretical Chemistry and Physics, Volume 20 (2009)
2009 International Scientific Committee 14th International Workshop Quantum Systems in Chemistry and Physics, San Lorenzo de El Escorial, Madrid, Spain
2008 International Scientific Committee 13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, Michigan
2008 International Scientific Committee 6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, Canada
2008 Co-editor AIP Conference Proceedings, Volume 995
2008 Elected Fellow American Physical Society
2008 Co-editor Progress in Theoretical Chemistry and Physics, Volume 18 (2008)
2008 Co-organizer 6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, Canada
2008 Editorial Board Interdisciplinary Sciences: Computional Life Sciences
2008 Organizer 13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, Michigan
2007 Editorial Board The Open Chemical Physics Journal
2007 Editorial Board Progress in Theoretical Chemistry and Physics
2007 Guest Co-editor International Journal of Quantum Chemistry, Volume 107, Issue 14 (2007)
2007 Co-organizer 2nd Workshop on "Nuclei and Mesoscopic Physics", East Lansing, Michigan
2007 - 2009 Editorial Board Open Chemical Physics Reviews
2007 The S.R. Palit Memorial Lecture Indian Association for the Cultivation of Science, Kolkata, India
2007 University Distinguished Professor Michigan State University (Department of Chemistry)
2007 International Scientific Committee 12th International Workshop Quantum Systems in Chemistry and Physics, London, UK
2007 International Advisory Committee 9th Conference Molecular Spectroscopy, Wroclaw-Ladek-Zdroj, Poland
2006 - 2006 Visiting Professor University of Coimbra, Portugal (Department of Chemistry)
2006 International Scientific Committee 11th International Workshop Quantum Systems in Chemistry and Physics, St. Petersburg, Russia
2005 Editorial Board International Journal of Quantum Chemistry
2005 Editorial Board Journal of Computational Methods in Science and Engineering
2005 - 2005 Invitation Fellowship and Visiting Professorship Japan Society for the Promotion of Science, Kyoto University, Japan
2004 Organizer 36th Midwest Theoretical Chemistry Conference, East Lansing, Michigan
2004 Co-organizer Workshop "Nuclei and Mesoscopic Physics", East Lansing, Michigan
2004 - 2010 Adjunct Professor Michigan State University (Department of Physics and Astronomy)
2004 Professor Michigan State University (Department of Chemistry)
2004 QSCP Promising Scientist Prize Centre de Mecanique Ondulatoire Appliquee, France
2003 Organizer Workshop "High-Performance Computer Center at Michigan State University"
2003 Elected Corresponding Member European Academy of Sciences, Arts, and Humanities, France
2003 - 2004 Adjunct Associate Professor Michigan State University (Department of Physics and Astronomy)
2002 - 2004 Alfred P. Sloan Research Fellowship Alfred P. Sloan Foundation
2002 - 2004 Associate Professor Michigan State University (Department of Chemistry)
2000 - 2003 Adjunct Assistant Professor University of Waterloo, Canada (Department of Applied Mathematics)
2000 Young Investigator Award Wiley-International Journal of Quantum Chemistry
1998 - 2002 Assistant Professor Michigan State University (Department of Chemistry)
1997 - 1998 Postdoctoral Research Associate University of Florida (Department of Chemistry (QTP))
1995 - 1997 Visiting Assistant Professor University of Toronto, Canada (Department of Chemistry)
1994 - 1995 Visiting Assistant Professor University of Waterloo, Canada (Department of Applied Mathematics)
1992 - 1993 Postdoctoral Research Associate University of Arizona (Department of Chemistry)
1992 Award for Research The Polish Chemical Society
1991 The President of the University of Wroclaw Award for Research University of Wroclaw, Poland
1989 Award for Outstanding Doctoral Dissertation The Minister of National Education of Poland
1988 Ph.D. University of Wroclaw, Poland (Faculty of Chemistry)
1988 - 1991 Postdoctoral Fellow University of Waterloo, Canada (Department of Applied Mathematics)
1987 The President of the University of Wroclaw Award for Research University of Wroclaw, Poland
1986 The President of the University of Wroclaw Award for Research University of Wroclaw, Poland
1986 Award for Research The Polish Chemical Society
1985 The President of the University of Wroclaw Award for Research University of Wroclaw, Poland
1983 M.S. University of Wroclaw, Poland (Faculty of Chemistry)
1983 The President of the University of Wroclaw Award for Research University of Wroclaw, Poland
1983 Award for the Best Master of Science Dissertation in Poland in Academic Year 1982-83 The Polish Chemical Society
1982 Award for Undergraduate Research in Chemistry (twice) The Polish Academy of Sciences