(Research Description PDF - 984 kb)
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.
Electronic Structure of the S1 State in Methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT Calculations, K. Kornobis, N. Kumar, P. Lodowski, M. Jaworska, P. Piecuch, J.J. Lutz, B.M. Wong, and P.M. Kozlowski, J. Comp. Chem. 2013, 34, 987.
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.
Biorthogonal Moment Expansions in Coupled-Cluster Theory: Review of Key Concepts and Merging the Renormalized and Active-Space Coupled-Cluster Methods, J. Shen and P. Piecuch, Chem. Phys. 2012, 401, 180.
Combining Active-Space Coupled-Cluster Methods with Moment Energy Corrections via the CC(P;Q) Methodology, with Benchmark Calculations for Biradical Transition States, J. Shen and P. Piecuch, J. Chem. Phys. 2012, 136, 144104.
The Cobalt-Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations, P.M. Kozlowski, M. Kumar, P. Piecuch, W. Li, N.P. Bauman, J.A. Hansen, P. Lodowski, and M. Jaworska, J. Chem. Theory Comput. 2012, 8, 1870.
Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC(P;Q) Formalism, with Benchmark Calculations for Singlet-Triplet Gaps in Biradical Systems, J. Shen and P. Piecuch, J. Chem. Theory Comput. 2012, 8, 4968.
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
|Award||Organization||Division||Level Code||Type Code||Start Date||End Date|
|International Scientific Committee||18th International Workshop Quantum Systems in Chemistry and Physics, Paraty (Rio de Janeiro), Brazil||Professional||Administration||2013|
|International Advisory Board||8th Congress of the International Society for Theoretical Chemical Physics, Budapest, Hungary||Professional||Administration||2013|
|Co-editor||Progress in Theoretical Chemistry and Physics, Volume 22 (2012)||Professional||Editorial||2012|
|Co-editor||Progress in Theoretical Chemistry and Physics, Volume 26 (2012)||Professional||Editorial||2012|
|Invited Professor and Scientist||Institute for Molecular Science, Okazaki, Japan||Professional||Honors||2012||2013|
|International Scientific Committee||17th International Workshop Quantum Systems in Chemistry and Physics, Turku, Finland||Professional||Administration||2012|
|Guest Co-editor||International Journal of Quantum Chemistry, Volume 111, Issue 2 (2011)||Professional||Editorial||2011|
|International Scientific Committee||16th International Workshop Quantum Systems in Chemistry and Physics, Kanazawa, Japan||Professional||Administration||2011|
|International Scientific Committee||7th Congress of the International Society for Theoretical Chemical Physics, Tokyo, Japan||Professional||Administration||2011|
|Elected Fellow||American Association for the Advancement of Science||Professional||Honors||2011|
|Editorial Board||Handbook of Research on Computional and System Biology: Interdisciplinary Applications||Professional||Editorial||2010|
|International Scientific Committee||15th International Workshop Quantum Systems in Chemistry and Physics, Cambridge, UK||Professional||Administration||2010|
|International Scientific Committee||14th International Workshop Quantum Systems in Chemistry and Physics, San Lorenzo de El Escorial, Madrid, Spain||Professional||Administration||2009|
|Editorial Board||Research Letters in Physical Chemistry||Professional||Editorial||2009||2009|
|Co-editor||Progress in Theoretical Chemistry and Physics, Volume 19 (2009)||Professional||Editorial||2009|
|Co-editor||Progress in Theoretical Chemistry and Physics, Volume 20 (2009)||Professional||Editorial||2009|
|Editorial Board||Advances in Physical Chemistry||Professional||Editorial||2009|
|International Scientific Committee||6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, Canada||Professional||Administration||2008|
|Co-editor||Progress in Theoretical Chemistry and Physics, Volume 18 (2008)||Professional||Editorial||2008|
|Elected Fellow||American Physical Society||Professional||Honors||2008|
|Organizer||13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, Michigan||Professional||Administration||2008|
|Co-organizer||6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, Canada||Professional||Administration||2008|
|Co-editor||AIP Conference Proceedings, Volume 995||Professional||Editorial||2008|
|International Scientific Committee||13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, Michigan||Professional||Administration||2008|
|Editorial Board||Interdisciplinary Sciences: Computional Life Sciences||Professional||Editorial||2008|
|International Advisory Committee||9th Conference Molecular Spectroscopy, Wroclaw-Ladek-Zdroj, Poland||Professional||Administration||2007|
|International Scientific Committee||12th International Workshop Quantum Systems in Chemistry and Physics, London, UK||Professional||Administration||2007|
|University Distinguished Professor||Michigan State University||Department of Chemistry||Professional||Honors||2007|
|Editorial Board||Open Chemical Physics Reviews||Professional||Editorial||2007||2009|
|Editorial Board||Progress in Theoretical Chemistry and Physics||Professional||Editorial||2007|
|Guest Co-editor||International Journal of Quantum Chemistry, Volume 107, Issue 14 (2007)||Professional||Editorial||2007|
|The S.R. Palit Memorial Lecture||Indian Association for the Cultivation of Science, Kolkata, India||Professional||Honors||2007|
|Co-organizer||2nd Workshop on "Nuclei and Mesoscopic Physics", East Lansing, Michigan||Professional||Administration||2007|
|Editorial Board||The Open Chemical Physics Journal||Professional||Editorial||2007|
|Visiting Professor||University of Coimbra, Portugal||Department of Chemistry||Professional||Honors||2006||2006|
|International Scientific Committee||11th International Workshop Quantum Systems in Chemistry and Physics, St. Petersburg, Russia||Professional||Administration||2006|
|Invitation Fellowship and Visiting Professorship||Japan Society for the Promotion of Science, Kyoto University, Japan||Professional||Honors||2005||2005|
|Editorial Board||Journal of Computational Methods in Science and Engineering||Professional||Editorial||2005|
|Editorial Board||International Journal of Quantum Chemistry||Professional||Editorial||2005|
|Co-organizer||Workshop "Nuclei and Mesoscopic Physics", East Lansing, Michigan||Professional||Administration||2004|
|Adjunct Professor||Michigan State University||Department of Physics and Astronomy||Professional||Faculty Position||2004||2010|
|Organizer||36th Midwest Theoretical Chemistry Conference, East Lansing, Michigan||Professional||Administration||2004|
|QSCP Promising Scientist Prize||Centre de Mecanique Ondulatoire Appliquee, France||Professional||Honors||2004|
|Professor||Michigan State University||Department of Chemistry||Professional||Faculty Position||2004|
|Elected Corresponding Member||European Academy of Sciences, Arts, and Humanities, France||Professional||Honors||2003|
|Organizer||Workshop "High-Performance Computer Center at Michigan State University"||Professional||Administration||2003|
|Adjunct Associate Professor||Michigan State University||Department of Physics and Astronomy||Professional||Faculty Position||2003||2004|
|Associate Professor||Michigan State University||Department of Chemistry||Professional||Faculty Position||2002||2004|
|Alfred P. Sloan Research Fellowship||Alfred P. Sloan Foundation||Professional||Honors||2002||2004|
|Young Investigator Award||Wiley-International Journal of Quantum Chemistry||Professional||Honors||2000|
|Adjunct Assistant Professor||University of Waterloo, Canada||Department of Applied Mathematics||Professional||Faculty Position||2000||2003|
|Assistant Professor||Michigan State University||Department of Chemistry||Professional||Faculty Position||1998||2002|
|Postdoctoral Research Associate||University of Florida||Department of Chemistry (QTP)||Postdoctoral||Fellowship||1997||1998|
|Visiting Assistant Professor||University of Toronto, Canada||Department of Chemistry||Professional||Faculty Position||1995||1997|
|Visiting Assistant Professor||University of Waterloo, Canada||Department of Applied Mathematics||Professional||Faculty Position||1994||1995|
|Award for Research||The Polish Chemical Society||Professional||Honors||1992|
|Postdoctoral Research Associate||University of Arizona||Department of Chemistry||Postdoctoral||Fellowship||1992||1993|
|The President of the University of Wroclaw Award for Research||University of Wroclaw, Poland||Professional||Honors||1991|
|Award for Outstanding Doctoral Dissertation||The Minister of National Education of Poland||Graduate||Honors||1989|
|Ph.D.||University of Wroclaw, Poland||Faculty of Chemistry||Graduate||Degree||1988|
|Postdoctoral Fellow||University of Waterloo, Canada||Department of Applied Mathematics||Postdoctoral||Fellowship||1988||1991|
|The President of the University of Wroclaw Award for Research||University of Wroclaw, Poland||Graduate||Honors||1987|
|The President of the University of Wroclaw Award for Research||University of Wroclaw, Poland||Graduate||Honors||1986|
|Award for Research||The Polish Chemical Society||Professional||Honors||1986|
|The President of the University of Wroclaw Award for Research||University of Wroclaw, Poland||Graduate||Honors||1985|
|The President of the University of Wroclaw Award for Research||University of Wroclaw, Poland||Graduate||Honors||1983|
|Award for the Best Master of Science Dissertation in Poland in Academic Year 1982-83||The Polish Chemical Society||Graduate||Honors||1983|
|M.S.||University of Wroclaw, Poland||Faculty of Chemistry||Graduate||Degree||1983|
|Award for Undergraduate Research in Chemistry (twice)||The Polish Academy of Sciences||Undergraduate||Honors||1982|
An article entitled “Determining the lowest-energy isomer of Au8: 2D, or not 2D”, published by Jared Hansen, a graduate student in the Piecuch group, and Professors Piotr Piecuch and Benjamin Levine in the Journal of Chemical Physics as a Communication has been identified as one of the Top 20 Most Read articles in September 2013. The Journal of Chemical Physics ranks number one in total citations in the category of Atomic, Molecular and Chemical Physics. A link to the article is featured on the Journal of Chemical Physics website.
Professor Piotr Piecuch has been elected a Fellow of the American Association for the Advancement of Science (AAAS). Each year, the AAAS Council elects members whose "efforts on behalf of the advancement of science or its applications are scientifically or socially distinguished.” Professor Piecuch has been honored for "exceptional contributions to the field of theoretical and computational chemistry, particularly the development of novel methods in coupled cluster theory”. AAAS is an international non-profit organization dedicated to advancing science around the world by serving as an educator, leader, spokesperson, and professional association, as well as publisher of the widely read journal Science and other publications. Founded in 1848, AAAS serves some 262 affiliated societies and academies of science, serving 10 million individuals. The prestigious honor of being elected a Fellow of AAAS began in 1874 and is acknowledged with a certificate and rosette, which will be presented to Professor Piecuch in Vancouver, British Columbia, Canada, on February 18, 2012 during the AAAS Fellows Forum, a part of the Association’s Annual Meeting.
Professor Piotr Piecuch has been selected as a panelist for an upcoming DOE workshop entitled "Computational Materials Science and Chemistry for Innovation," to be held in Washington DC in late July.
Jeffrey R. Gour, a National Science Foundation Graduate Research Fellow working with Professor Piotr Piecuch, attended the 59th Meeting of Nobel Laureates, which was held in Lindau, Germany, from June 28th to July 3rd, 2009. 23 Nobel Laureates and 580 young researchers from 67 countries attended the meeting, which was dedicated this year to chemistry. The US delegation consisted of 74 graduate students, of which Jeff was one of the 13 students sponsored by the Office of Science at the US Department of Energy. The other sponsors were the National Science Foundation's Mathematical and Physical Sciences Directorate, the National Institute for General Medical Sciences at the National Institutes of Health, the Oak Ridge Associated Universities, and Mars, Incorporated. The Oak Ridge Institute for Science and Education handled the necessary arrangements. Jeff was nominated by Professor Piecuch. He was the second graduate student from Professor Piecuch's group to attend the Nobel Laureate Lindau meeting (Dr. Mike McGuire attended the 52nd meeting in 2002) . For more information about the 59th Nobel Laureate Meeting in Lindau and the earlier meetings in the series, please go to http://www.lindau-nobel.de/.
Professor Piotr Piecuch has been elected a Fellow of the American Physical Society (APS). His Fellowship citation, which will be published in the March 2009 issue of APS News and which can also be found on the Fellowship Page of the APS Home Page, reads as follows: ?For his outstanding contributions to electronic structure and quantum many-body theories, in particular developments in coupled-cluster theory, important advances in understanding molecular properties, chemical reactivities and intermolecular interactions as well as nuclear structure, through discerning use of computational methods.? Election to Fellowship of APS recognizes outstanding contributions to physics and is limited to no more than one half of one percent of the APS membership. The American Physical Society, founded in 1899, is the largest organization of professional physicists in the United States which has about 46,000 members. Some of Professor Piotr Piecuch?s other honors and awards include the University Distinguished Professorship (2007), the S.R. Palit Memorial Lecture at the Indian Association for the Cultivation of Science, Kolkata, India (2007), the Invitation Fellowship of the Japan Society for the Promotion of Science (2005), the QSCP Promising Scientist Prize of Centre de Mecanique Ondulatoire Appliquee (France; 2004), the election to the European Academy of Sciences, Arts, and Humanities (Paris, France; 2003), the Alfred P. Sloan Research Fellowship (2002-2004), the Wiley-International Journal of Quantum Chemistry Young Investigator Award (2000), and two awards from the Polish Chemical Society for Research (1992, 1986).
The Department of Chemistry at Michigan State University is an organizer of the 13th International Workshop "Quantum Systems in Chemistry and Physics" (QSCP). Professor Piotr Piecuch chairs the workshop. For more information about the workshop, confirmed speakers, registration, abstract submission, room reservation, and the history of the QSCP series, please see the web site.
Jeffrey R. Gour, a graduate student in Professor Piotr Piecuch's group, received an Outstanding Student Poster Award from the Physical Chemistry Division of the American Chemical Society. The award was presented to Jeff at the 235th National ACS Meeting in New Orleans, LA, April 6-10, 2008. More
Piotr Piecuch was named University Distinguished Professor at the June 15, Board of Trustee meeting. More
Professor Piotr Piecuch and co-collaborators, including Jeff Gour, Maricris Lodriguito, and Professor Marta Wloch from the Piecuch group, Professor Mihai Horoi from Central Michigan University, and Professor Alex Brown from the National Superconducting Cyclotron Laboratory, have published a high profile paper in Physical Review Letters, where they show that coupled-cluster methods developed by the Piecuch group have a wide range of applicability that includes heavy nuclei, in addition to molecular systems. This is the fourth Physical Review Letters contribution from the Piecuch group since 2003, and the third one in nuclear structure theory.
Piotr Piecuch gave an endowed Professor S.R. Palit Memorial Lecture at the Indian Association for the Cultivation of Science in Kolkata, an institution where Raman discovered the celebrated effect that bears his name.
Warren Beck, Marcos Dantus, Michael Feig, John Frost, Jim Geiger, Ned Jackson, Rob Maleczka, Jim McCusker, Aaron Odom, Piotr Piecuch, Tom Pinnavaia, Greg Swain, and Bill Wulff received new grants during Fall 2005.
Armagan Kinal, Maricris Lodriguito, and Piotr Piecuch receive fellowships.