个人简介
M.Sc., 1983, Univ. of Wro-claw (Poland)
Ph.D., 1988, Univ. of Wro-claw
Postdoctoral Fellow, 1988-91, Univ. of Waterloo (Can-ada)
Adjunct, 1990-92, Univ. of Wroclaw
Post-doc-toral Associate, 1992-93, Univ. of Arizona
Visiting Assistant Professor, 1994-95, Univ. of Waterloo
Visiting Assistant Professor, 1995-97, Univ. of Toronto
Post-doc-toral 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
AwardOrganizationDivisionLevel CodeType CodeStart DateEnd Date
Distinguished Fellow of the Collegium of Eminent ScientistsThe Kosciuszko FoundationProfessionalHonors2015
Co-organizerSymposium “Recent Progress in Molecular Theory for Excited-State Electronic Structure and Dynamics” at Pacifichem 2015ProfessionalAdministration2015
Outstanding ReviewerChemical Physics Letters (Elsevier publication)ProfessionalHonors20142016
Adjunct ProfessorMichigan State UniversityProfessionalFaculty Position20142017
International Scientific Committee18th International Workshop Quantum Systems in Chemistry and Physics, Paraty (Rio de Janeiro), BrazilProfessionalAdministration2013
International Advisory Board8th Congress of the International Society for Theoretical Chemical Physics, Budapest, HungaryProfessionalAdministration2013
Co-editorProgress in Theoretical Chemistry and Physics, Volume 22 (2012)ProfessionalEditorial2012
Co-editorProgress in Theoretical Chemistry and Physics, Volume 26 (2012)ProfessionalEditorial2012
Invited Professor and ScientistInstitute for Molecular Science, Okazaki, JapanProfessionalHonors20122013
International Scientific Committee17th International Workshop Quantum Systems in Chemistry and Physics, Turku, FinlandProfessionalAdministration2012
Guest Co-editorInternational Journal of Quantum Chemistry, Volume 111, Issue 2 (2011)ProfessionalEditorial2011
International Scientific Committee16th International Workshop Quantum Systems in Chemistry and Physics, Kanazawa, JapanProfessionalAdministration2011
International Scientific Committee7th Congress of the International Society for Theoretical Chemical Physics, Tokyo, JapanProfessionalAdministration2011
Elected FellowAmerican Association for the Advancement of ScienceProfessionalHonors2011
Editorial BoardHandbook of Research on Computional and System Biology: Interdisciplinary ApplicationsProfessionalEditorial2010
International Scientific Committee15th International Workshop Quantum Systems in Chemistry and Physics, Cambridge, UKProfessionalAdministration2010
International Scientific Committee14th International Workshop Quantum Systems in Chemistry and Physics, San Lorenzo de El Escorial, Madrid, SpainProfessionalAdministration2009
Editorial BoardResearch Letters in Physical ChemistryProfessionalEditorial20092009
Co-editorProgress in Theoretical Chemistry and Physics, Volume 19 (2009)ProfessionalEditorial2009
Co-editorProgress in Theoretical Chemistry and Physics, Volume 20 (2009)ProfessionalEditorial2009
Editorial BoardAdvances in Physical ChemistryProfessionalEditorial2009
International Scientific Committee6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, CanadaProfessionalAdministration2008
Co-editorProgress in Theoretical Chemistry and Physics, Volume 18 (2008)ProfessionalEditorial2008
Elected FellowAmerican Physical SocietyProfessionalHonors2008
Organizer13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, MichiganProfessionalAdministration2008
Co-organizer6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, CanadaProfessionalAdministration2008
Co-editorAIP Conference Proceedings, Volume 995ProfessionalEditorial2008
International Scientific Committee13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, MichiganProfessionalAdministration2008
Editorial BoardInterdisciplinary Sciences: Computional Life SciencesProfessionalEditorial2008
International Advisory Committee9th Conference Molecular Spectroscopy, Wroclaw-Ladek-Zdroj, PolandProfessionalAdministration2007
International Scientific Committee12th International Workshop Quantum Systems in Chemistry and Physics, London, UKProfessionalAdministration2007
University Distinguished ProfessorMichigan State UniversityDepartment of ChemistryProfessionalHonors2007
Editorial BoardOpen Chemical Physics ReviewsProfessionalEditorial20072009
Editorial BoardProgress in Theoretical Chemistry and PhysicsProfessionalEditorial2007
Guest Co-editorInternational Journal of Quantum Chemistry, Volume 107, Issue 14 (2007)ProfessionalEditorial2007
The S.R. Palit Memorial LectureIndian Association for the Cultivation of Science, Kolkata, IndiaProfessionalHonors2007
Co-organizer2nd Workshop on "Nuclei and Mesoscopic Physics", East Lansing, MichiganProfessionalAdministration2007
Editorial BoardThe Open Chemical Physics JournalProfessionalEditorial2007
Visiting ProfessorUniversity of Coimbra, PortugalDepartment of ChemistryProfessionalHonors20062006
International Scientific Committee11th International Workshop Quantum Systems in Chemistry and Physics, St. Petersburg, RussiaProfessionalAdministration2006
Invitation Fellowship and Visiting ProfessorshipJapan Society for the Promotion of Science, Kyoto University, JapanProfessionalHonors20052005
Editorial BoardJournal of Computational Methods in Science and EngineeringProfessionalEditorial2005
Editorial BoardInternational Journal of Quantum ChemistryProfessionalEditorial2005
Co-organizerWorkshop "Nuclei and Mesoscopic Physics", East Lansing, MichiganProfessionalAdministration2004
Adjunct ProfessorMichigan State UniversityDepartment of Physics and AstronomyProfessionalFaculty Position20042010
Organizer36th Midwest Theoretical Chemistry Conference, East Lansing, MichiganProfessionalAdministration2004
QSCP Promising Scientist PrizeCentre de Mecanique Ondulatoire Appliquee, FranceProfessionalHonors2004
ProfessorMichigan State UniversityDepartment of ChemistryProfessionalFaculty Position2004
Elected Corresponding MemberEuropean Academy of Sciences, Arts, and Humanities, FranceProfessionalHonors2003
OrganizerWorkshop "High-Performance Computer Center at Michigan State University"ProfessionalAdministration2003
Adjunct Associate ProfessorMichigan State UniversityDepartment of Physics and AstronomyProfessionalFaculty Position20032004
Associate ProfessorMichigan State UniversityDepartment of ChemistryProfessionalFaculty Position20022004
Alfred P. Sloan Research FellowshipAlfred P. Sloan FoundationProfessionalHonors20022004
Young Investigator AwardWiley-International Journal of Quantum ChemistryProfessionalHonors2000
Adjunct Assistant ProfessorUniversity of Waterloo, CanadaDepartment of Applied MathematicsProfessionalFaculty Position20002003
Assistant ProfessorMichigan State UniversityDepartment of ChemistryProfessionalFaculty Position19982002
Postdoctoral Research AssociateUniversity of FloridaDepartment of Chemistry (QTP)PostdoctoralFellowship19971998
Visiting Assistant ProfessorUniversity of Toronto, CanadaDepartment of ChemistryProfessionalFaculty Position19951997
Visiting Assistant ProfessorUniversity of Waterloo, CanadaDepartment of Applied MathematicsProfessionalFaculty Position19941995
Award for ResearchThe Polish Chemical SocietyProfessionalHonors1992
Postdoctoral Research AssociateUniversity of ArizonaDepartment of ChemistryPostdoctoralFellowship19921993
The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandProfessionalHonors1991
Award for Outstanding Doctoral DissertationThe Minister of National Education of PolandGraduateHonors1989
Ph.D.University of Wroclaw, PolandFaculty of ChemistryGraduateDegree1988
Postdoctoral FellowUniversity of Waterloo, CanadaDepartment of Applied MathematicsPostdoctoralFellowship19881991
The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1987
The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1986
Award for ResearchThe Polish Chemical SocietyProfessionalHonors1986
The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1985
The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1983
Award for the Best Master of Science Dissertation in Poland in Academic Year 1982-83The Polish Chemical SocietyGraduateHonors1983
M.S.University of Wroclaw, PolandFaculty of ChemistryGraduateDegree1983
Award for Undergraduate Research in Chemistry (twice)The Polish Academy of SciencesUndergraduateHonors1982
研究领域
Chemical Physics Inorganic Nuclear Organic Organometallic Physical Theoretical and Computational
(Research Description PDF - 1261 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 ethyl-ene, 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.
近期论文
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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