Quantum Chemistry and Physics
University Distinguished Professor
Adjunct Professor of Physics
Primary Research Area
Theoretical and Computational (Th)
Other Area(s) of Interest
Chemical Physics (CP)
(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 approximate coupled-pair approaches for strongly correlated systems and local correlation coupled-cluster methods 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. Some of our methods are also available in NWChem and, in the original or modified form, Q-Chem and MRCC packages.
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 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. We have provided definitive information about structural and spectroscopic properties of several organic biradicals and small metal nanoparticles, including, for example, geometries of low-energy isomers of Au8 and the photoelectron spectra of Ag3— and Au3—.
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, 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.
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.
Performance of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method in Calculations of Excited-State Potential Cuts of Water, J.J. Lutz and P. Piecuch, Comput. Theor. Chem. 2014, 1040-1041, 20.
Communication: Coupled-Cluster Interpretation of the Photoelectron Spectrum of Au3—, N.P. Bauman, J.A. Hansen, M. Ehara, and P. Piecuch, J. Chem. Phys. 2014, 141, 101102.
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.
Dealing with Chemical Reaction Pathways and Electronic Excitations in Molecular Systems via Renormalized and Active-Space Coupled-Cluster Methods, P. Piecuch, M. Włoch, J.R. Gour, W. Li, and J.J. Lutz, AIP Conf. Proc. 2015, 1642, 172.
Benchmarking the Completely Renormalised Equation-of-Motion Coupled-Cluster Approaches for Vertical Excitation Energies, P. Piecuch, J.A. Hansen, and A.O. Ajala, Mol. Phys. 2015, 113, 3085.
Ab Initio Coupled-Cluster and Multi-Reference Configuration Interaction Studies of the Low-Lying Electronic States of 1,2,3,4-Cyclobutanetetraone, J.A. Hansen, N.P. Bauman, J. Shen, W.T. Borden, and P. Piecuch, Mol. Phys. 2016, 114, 695.
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
|2016||Clark Way Harrison Distinguished Visiting Professor||Washington University in St. Louis|
|2016||Co-organizer||Symposium on Electronic Structure Theory "Advances in Electron Correlation: From Strongly Correlated to Large Systems" at the 9th Congress of the International Society for Theoretical Chemical Physics, Grand Forks, North Dakota|
|2015||Co-organizer||Symposium “Recent Progress in Molecular Theory for Excited-State Electronic Structure and Dynamics” at Pacifichem 2015|
|2015||Distinguished Fellow of the Collegium of Eminent Scientists||The Kosciuszko Foundation|
|2014 - 2017||Adjunct Professor||Michigan State University|
|2014 - 2016||Outstanding Reviewer||Chemical Physics Letters (Elsevier publication)|
|2013||International Scientific Committee||18th International Workshop Quantum Systems in Chemistry and Physics, Paraty (Rio de Janeiro), Brazil|
|2013||International Advisory Board||8th Congress of the International Society for Theoretical Chemical Physics, Budapest, Hungary|
|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)|
|2012 - 2013||Invited Professor and Scientist||Institute for Molecular Science, Okazaki, Japan|
|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|
|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)|
|2010||Editorial Board||Handbook of Research on Computional and System Biology: Interdisciplinary Applications|
|2010||International Scientific Committee||15th International Workshop Quantum Systems in Chemistry and Physics, Cambridge, UK|
|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|
|2009||Co-editor||Progress in Theoretical Chemistry and Physics, Volume 19 (2009)|
|2009 - 2009||Editorial Board||Research Letters in Physical Chemistry|
|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|
|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|
|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|
|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|
|2006||International Scientific Committee||11th International Workshop Quantum Systems in Chemistry and Physics, St. Petersburg, Russia|
|2006 - 2006||Visiting Professor||University of Coimbra, Portugal (Department of 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|
|2005||Editorial Board||International Journal of Quantum Chemistry|
|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|
|2004||Organizer||36th Midwest Theoretical Chemistry Conference, East Lansing, Michigan|
|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)|
|2003||Organizer||Workshop "High-Performance Computer Center at Michigan State University"|
|2002 - 2004||Associate Professor||Michigan State University (Department of Chemistry)|
|2002 - 2004||Alfred P. Sloan Research Fellowship||Alfred P. Sloan Foundation|
|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||Award for the Best Master of Science Dissertation in Poland in Academic Year 1982-83||The Polish Chemical Society|
|1983||The President of the University of Wroclaw Award for Research||University of Wroclaw, Poland|
|1982||Award for Undergraduate Research in Chemistry (twice)||The Polish Academy of Sciences|