Bogumił Jeziorski
Professor
02-093 Warsaw
Poland
Table of contents
Jeziorski's research group
- Michał Przybytek, Ph.D.
- Piotr Gniewek, M.Sc.
Curriculum Vitae
Date and place of birth:
April 29, 1947, Radomsko, PolandCitizenship:
PolishEducation:
- Undergraduate study, Department of Chemistry, University of Warsaw 1964-1969
- M.S. in Chemistry, University of Warsaw (with honors) June 1969
- Graduate study, Department of Chemistry, University of Warsaw 1969-1974
- Ph.D. in Chemistry, University of Warsaw (with honors) Jan. 1975
- D.Sc. (Habilitation), University of Warsaw Nov. 1982
Employment record:
- Visiting Scientist, Centre Européen de Calcul Atomique and Moléculaire, Orsay, France Fall 1973
- Adjunct Professor, Quantum Chemistry Laboratory, Department of Chemistry, University of Warsaw 1975-1985
- Research Associate, Department of Physics, University of Utah 1978/1979
- Visiting Assistant Professor, Quantum Theory Project, Department of Physics, University of Florida (summer terms only) 1980-1984
- Visiting Associate Professor, Department of Applied Mathematics, University of Waterloo, Canada 1984/1985
- Associate Professor, Department of Chemistry, University of Warsaw 1986-1991
- Visiting Associate Professor, Department of Physics and Astronomy, University of Delaware 1989/1990
- Professor, Department of Chemistry, University of Warsaw 1991 - present
- Visiting Professor, Institute of Theoretical Chemistry, University of Nijmegen, The Netherlands Summer 1993
- Visiting Professor, Department of Physics and Astronomy, University of Delaware 1994
- Visiting Scientist, Max-Planck-Institute für Astrophysik Garching, Germany Fall 1995
- Visiting Scientist, Harvard-Smithsonian Center for Astrophysics Cambridge, Massachusetts Summer 1996
- Visiting Professor, Department of Physics and Astronomy, University of Delaware 1997/1998
Honors:
- 1978 - Annual Award of the Polish Chemical Society
- 1987 - Annual Medal of the International Academy of Quantum Molecular Sciences (Menton) (http://www.iaqms.org/awards.php)
- 1993 - Wojciech Świętosławski Award
- 1993 - Jan Zawidzki Medal of the Polish Chemical Society
- 1996 - Maria Curie Award of the Polish Academy of Sciences
- 1999 - Election to the International Academy of Quantum Molecular Sciences (http://www.iaqms.org/index.php)
- 2000 - Election to the Board of Directors of the International Society for Theoretical Chemical Physics
- 2000 - Award of the Foundation for Polish Science
- 2005 - Election to the Scientific Board of WATOC (http://www.watoc.net/)
Memberships in Professional Societies:
- Polish Chemical Society since 1972
- American Physical Society since 1980, Fellow since 2011
- International Society for Theoretical Chemical Physics since 1991
Editorial Board Memberships:
- International Journal of Quantum Chemistry (Advisory Editorial Board) 1991 - 1995
- Collection of Czechoslovak Chemical Communications (International Editorial Board) 1999 - 2011
- Chemical Physics Letters (Advisory Editorial Board) since 2008
- Chemical Physics (Advisory Editorial Board) since 2012
Teaching:
Undergraduate and graduate courses in statistical mechanics, quantum chemistry and mathematical techniques of physics and chemistry.
Supervising numerous master theses and over 10 Ph.D. dissertations.
Scientific Publications:
Over one hundred fifty scientific papers in the field of theoretical atomic and molecular physics published in American and European journals.
Scientific interests and research:
- Theory of intermolecular
interactions
Together with collaborators from Quantum Chemistry Laboratory Jeziorski proposed and developed a new approach to the theory of intermolecular forces[1] referred to now in the literature as the symmetry-forcing procedure[2]. This method enables a systematic calculation of the intermolecular potential as a sum of well-defined and physically well-understood contributions such as electrostatic, exchange, induction, and dispersion energies [3]. By performing analytic and numerical studies on model systems Jeziorski and coworkers explained[4,5] pathologically slow convergence of the conventional, "polarization" theory and showed how this convergence can be improved by allowing for the exchange effects, i.e., by imposing the correct permutation symmetry on the dimer wave function.[6,7,8,9] Together with Chalasinski[10,11] Jeziorski performed the first studies of the second-order exchange effects, i.e., the exchange-dispersion and exchange-induction energies, and showed that these energy contributions can significantly affect the intermolecular potential at the van der Waals minimum and at shorter distances.
To allow applications to real many-electron systems Jeziorski led a group of coworkers in a research of developing a many-body version of the theory. In the work with van Hemert[12] he initiated applications of the ideas of the many-body perturbation theory to calculations of the dispersion and induction energies in molecular complexes. This work showed also that the dispersion interaction gives a very important contribution to the energy of the hydrogen bond between water molecules. In further studies[13,14,15,16,17], carried out with Moszynski, Rybak, Szalewicz and others, a complete many-body symmetry-adapted perturbation theory (SAPT) was developed[18], enabling a systematic studies of the influence of the intramonomer electronic correlation on the electrostatic, exchange, induction, and dispersion components of intermolecular potentials. Thus far applications of SAPT to complexes like He_{2}, Ar-H_{2}, He-HF, Ar-HF, (H_{2}O)_{2}, (CO_{2})_{2} or antiprotonic helium dimer have been carried out by Jeziorski and collaborators[19,20,21,22,23,24,25]. Many other applications were performed in van der Avoird's group in Nijmegen and in several other groups. The results of these applications show that the dimer spectra, collision cross sections, and bulk properties predicted by SAPT potentials agree usually very well with experimental data.
- Coupled cluster theory
In 1981 together with Monkhorst Jeziorski proposed[26] a new exponential representation for the open-shell wave function, referred usually in the literature as the Jeziorski-Monkhorst Ansatz. This work initiated a new approach to the open-shell coupled cluster theory, known today as the Hilbert-space approach. The spin-adaptation of the Hilbert-space theory, performed in a collaboration with Paldus[27,28], enabled extensive applications of this method to problems involving intruder states[29]. In 1989 together with Paldus[30] he gave a rigorous algebraic formulation of the valence-universal open-shell coupled cluster theory and discovered its relationship to the multireference CI approach. This work enabled the Newton-Raphson or other nonperturbative approaches to be used in solving the coupled cluster equations. More recently, together with Paldus and Jankowski he proposed[31] a new, general coupled cluster Ansatz based on the ideas of the representation theory of the unitary group. This Ansatz enables a unique cluster representation of a pure spin wave function of arbitrary high excitation order using an open-shell determinant as a vacuum state. Numerous applications carried out by the Waterloo group demonstrated the computational efficiency of the method.
- Explicitly correlated many-body theory
In 1982-1984 in a collaborative effort with Szalewicz, Monkhorst, and Zabolitzky Jeziorski introduced explicitly correlated functions to the coupled cluster and many-body perturbation theory[32,33,34]. The coupled cluster equations were reformulated as a system of coupled integro-differential equations for spin-free cluster functions[34] and variational techniques were developed[32,35] to solve these equations using the basis of explicitly correlated Gaussian geminals. This work brought a new accuracy standard to the coupled cluster calculations and resulted in a series of benchmark studies for small systems. The Gaussian geminal method was also combined with the symmetry-adapted perturbation theory and used to compute new helium potential which, after inclusion of the retardation damping, correctly predicted low temperature bulk properties of helium[19]. In a more recent work performed with Bukowski and Szalewicz he proved[36] the completeness of Gaussian geminals and showed how they can be applied to the CCSD model[37] or to calculate analytical gradients within the framework of the many-body perturbation theory [38].
- Theory of chemical effects in ß-decay
In 1985-1987 Jeziorski was involved in a collaborative research effort with Szalewicz, Kolos, Monkhorst, and others to obtain the state-of-the-art ß spectrum of molecular and solid tritium, to be used in current and future neutrino mass experiments. He developed the theory and performed numerical calculations accounting for processes of rovibrational excitation, dissociation, and predissociation[39] of the daughter molecular ion HeT^{+}. This work involved also pioneer studies of the formation of molecular resonances of HeT^{+} ion[40,41] and of the effects of the molecular excitations in the crystal surrounding of the decaying molecule[42]. The obtained data[43] remain the most accurate and reliable to date. Speculations, stirred by the "imaginary" neutrino mass problem appearing in recent neutrino mass experiments, and suggesting that some molecular physics is not fully taken into account in calculations performed by Jeziorski and collaborators, have not been confirmed by further calculations and more precise measurements.
- Theory of muon catalyzed fusion
In 1989-1991 together with Szalewicz, Kolos, and other collaborators Jeziorski was involved in the studies of properties of muonic molecules relevant in the process of muonic catalysis of the nuclear fusion. These studies were motivated by experiments indicating that a single muon can catalyze hundreds of fusion reactions and that, with further improvements, the released nuclear energy may be larger than the energy needed to produce muons. Jeziorski and coworkers developed appropriate theory and carried out very accurate nonadiabatic calculations for the molecular ion composed of muon, deuteron, and triton including not only the Coulombic but also the strong nuclear force acting between the tritium and deuterium nuclei[44]. The obtained results showed that, contrary to various earlier speculations, the already achieved experimental fusion yield is actually very close to the theoretical limit, and the only way to increase the efficiency of muon catalysis is to reactivate muons captured by alpha particles[45,46]. In another work, relevant for the theoretical determination of the formation rates of muonic molecules, Bukowski and Jeziorski developed the theory and performed calculations of the radiative corrections (Lamb shift) to the energy levels of muonic molecules[47]. As a byproduct of this work the most accurate value of the Lamb shift for the "electronic" hydrogen molecular cation was obtained [48].
Bibliography
- B. Jeziorski and W. Kolos, "On Symmetry Forcing in the Perturbation Theory of Weak Intermolecular Forces," Int. J. Quantum Chem. 12, Suppl. 1, 91-117 (1977).
- B. Jeziorski, K. Szalewicz and G. Chalasinski, "Symmetry Forcing and Convergence Properties of Perturbation Expansions for Molecular Interaction Energies," Int. J. Quantum Chem. 14, 271-287 (1978).
- A. J. Stone, The Theory of Intermolecular Forces; Clarendon, Oxford, 1996, p. 90.
- B. Jeziorski and K. Szalewicz, in Encyclopedia of Computational Chemistry, edited by P. von Ragué Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, and P.R. Schreiner, Wiley, Chichester, UK, 1998, vol. 2, p. 1376.
- B. Jeziorski, W. A. Schwalm and K. Szalewicz, "Analytic Continuation in Exchange Perturbation Theory," J. Chem. Phys. 73, 6215-6224 (1980).
- T. Cwiok, B. Jeziorski, W. Kolos, R. Moszynski, J. Rychlewski and K. Szalewicz, "Convergence Properties and Large-Order Behavior of the Polarization Expansion for the Interaction Energy of Hydrogen Atoms," Chem. Phys. Letters 195, 67-76 (1992).
- T. Korona, R. Moszynski, and B. Jeziorski, "Convergence Properties of the Symmetry-Adapted Perturbation Theory for the Interaction of Helium Atoms and a Hydrogen Molecule with a Helium Atom", Adv. Quantum Chem. 28, 171-188 (1997).
- K. Patkowski, B.Jeziorski, and K, Szalewicz, "Symmetry-Adapted Perturbation Theory with Regularized Coulomb Potential", J. Mol. Structure (Theochem) 547, 293-307 (2001).
- K. Patkowski, T. Korona, and B. Jeziorski, "Convergence Behavior of the Symmetry-Adapted Perturbation Theory for States Submerged in Pauli Forbidden Continuum", J. Chem. Phys. 115, 1137-1152 (2001).
- K. Patkowski, B. Jeziorski, T. Korona, and K.Szalewicz, "Symmetry-Forcing Procedure and Convergence Behavior of Perturbation Expansions for Molecular Interaction Energies", J. Chem. Phys., in press.
- G. Chalasinski and B. Jeziorski, "Exact Calculation of Exchange Polarization Energy for H_{2}^{+} Ion," Int. J. Quantum Chem. 7, 63-73 (1973).
- G. Chalasinski and B. Jeziorski, "Exchange Polarization Effects in the Interaction of Closed-Shell Systems. The Beryllium-Beryllium Interaction," Theoret. Chim. Acta 46, 277-290 (1977).
- B. Jeziorski and M. van Hemert, "Variation-Perturbation Treatment of the Hydrogen Bond between Water Molecules," Mol. Phys. 31, 713-729 (1976).
- K. Szalewicz and B. Jeziorski, "Symmetry-Adapted Double-Perturbation Analysis of Intramolecular Correlation Effects in Weak Intermolecular Interactions. The He-He Interaction," Mol. Phys. 38, 191-208 (1979).
- S. Rybak, B. Jeziorski and K. Szalewicz, "Many-Body Symmetry-Adapted Perturbation Theory of Intermolecular Interactions. H_{2}O and HF Dimers," J. Chem. Phys. 95, 6576-6601 (1991).
- R. Moszynski, B. Jeziorski, A. Ratkiewicz and S. Rybak, "Many-Body Perturbation Theory of Electrostatic Interactions between Molecules: Comparison with Full Configuration Interaction for Four-Electron Dimers," J. Chem. Phys. 99, 8856-8869 (1993).
- R. Moszynski, B. Jeziorski and K. Szalewicz, " Many-Body Theory of Exchange Effects in Intermolecular Interactions. Second-Quantization Approach and Comparison with Full CI Results." J. Chem. Phys. 100, 1312-1325 (1994).
- R. Moszynski, B. Jeziorski, S. Rybak, K. Szalewicz and H. L. Williams, "Many-Body Theory of Exchange Effects in Intermolecular Interactions. Density Matrix Approach and Applications to He-F^{-}, He-HF, H_{2}-HF and Ar-H_{2} Dimers," J. Chem. Phys. 100, 5080-5092 (1994).
- B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994).
- T. Korona, H. L. Williams, R. Bukowski, B. Jeziorski, and K. Szalewicz, "Helium Dimer Potential from Symmetry-Adapted Perturbation Theory Calculations using Large Gaussian and Orbital Basis Sets", J. Chem. Phys. 106, 5109-5122 (1997).
- H. L. Williams, K. Szalewicz, B. Jeziorski, R. Moszynski and S. Rybak, "Symmetry-Adapted Perturbation Theory Calculation of the Ar-H_{2} Intermolecular Potential Energy Surface," J. Chem. Phys. 98, 1279-1291 (1993).
- R. Moszynski, B. Jeziorski, A. van der Avoird, and P. E. S. Wormer, "Near-Infrared Spectrum and Rotational Predissociation Dynamics of the He-HF Complex from an Ab Initio SAPT Potential", J. Chem. Phys. 101, 2825-2835 (1994).
- M. Jeziorska, P. Jankowski, K.Szalewicz, and B. Jeziorski, "On the Optimal Choice of Monomer Geometry in Calculations of Intermolecular Interaction Energies. Rovibrational Spectrum of Ar-HF from Two- and Three-Dimensional SAPT Potentials", J. Chem. Phys. 113, 2957-2968 (2000).
- E. M. Mas, K. Szalewicz, R. Bukowski, and B. Jeziorski, "Pair Potential for Water from Symmetry Adapted Perturbation Theory", J. Chem. Phys. 107, 4207-4217 (1997).
- R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S. A. Kucharski, H. L. Williams, and B. M. Rice, "Intermolecular Potential of Carbon Dioxide Dimer from the Symmetry-Adapted Perturbation Theory", J. Chem. Phys. 110, 3785-3803 (1999).
- D. Bakalov, B. Jeziorski, T. Korona, K. Szalewicz, and E. Tchoukova, "Density Shift and Broadening of Transition Lines in Antiprotonic Helium", Phys. Rev. Letters, 84, 2350-2353 (2000).
- B. Jeziorski and H. J. Monkhorst, "Coupled-Cluster Method for Multideterminantal Reference States," Phys. Rev. A24, 1668-1681 (1981). J. Orville-Thomas, Wiley, New York 1982, pp. 1-46.
- J. Paldus and B. Jeziorski, "Clifford Algebra and Unitary Group Formulations of the Many-Electron Problem," Theoret. Chim. Acta 73, 81-103 (1988).
- B. Jeziorski and J. Paldus, "Spin-Adapted Multireference Coupled-Cluster Approach: Linear Approximation for Two Closed-Shell-Type Reference Configurations," J. Chem. Phys. 88, 5673-5687 (1988).
- J. Paldus, P. Piecuch, L. Pylypow and B. Jeziorski, "Application of Hilbert-Space Coupled-Cluster Theory to Simple (H_{2})_{2} Model Systems. I. Planar Models," Phys. Rev. A47, 2738-2782 (1993).
- B. Jeziorski and J. Paldus, "Valence-Universal Exponential Ansatz and the Cluster Structure of Multireference Configuration Interaction Wave Function," J. Chem. Phys. 90, 2714-2731 (1989).
- B. Jeziorski, J. Paldus, and P. Jankowski, "Unitary Group Approach to Spin-Adapted Open-Shell Coupled Cluster Theory.", Int. J. Quantum Chem. 56, 129-155 (1995).
- K. Szalewicz, B. Jeziorski, H. J. Monkhorst and J. G. Zabolitzky, "Atomic and Molecular Correlation Energies with Explicitly Correlated Gaussian Geminals. I. Second-Order Perturbation Treatment for He, Be, H_{2} and LiH," J. Chem. Phys. 78, 1420-1430 (1983).
- K. Szalewicz, B. Jeziorski, H. J. Monkhorst and J. G. Zabolitzky, "Atomic and Molecular Correlation Energies with Explicitly Correlated Gaussian Geminals. II. Perturbation Treatment Through Third Order for He, Be, H_{2} and LiH," J. Chem. Phys. 79, 5543-5552 (1983).
- B. Jeziorski, K. Szalewicz, H. J. Monkhorst and J. G. Zabolitzky, "Atomic and Molecular Correlation Energies with Explicitly Correlated Gaussian Geminals. III. Coupled Cluster Treatment for He, Be, H_{2} and LiH," J. Chem. Phys.. 81, 368-388 (1984).
- K. Szalewicz, J. G. Zabolitzky, B. Jeziorski and H. J. Monkhorst, "Atomic and Molecular Correlation Energies with Explicitly Correlated Gaussian Geminals. IV. A Simplified Treatment of Strong Orthogonality in MBPT and in Coupled Cluster Calculations," J. Chem. Phys. 81, 2723-2731 (1984).
- B. Jeziorski, R. Bukowski, and K. Szalewicz, "Completeness Criteria for Explicitly Correlated Gaussian Geminal Bases of Axial Symmetry", Int. J. Quantum Chem. 61, 769-776 (1997).
- R. Bukowski, B. Jeziorski, and K. Szalewicz, "Gaussian Geminals in Explicitly Correlated Coupled Cluster Theory Including Single and Double Excitations", J. Chem. Phys. 110, 4165-4183 (1999).
- R. Bukowski, B. Jeziorski, and K. Szalewicz, "Analytic First-Order Properties from Explicitly Correlated Many-Body Perturbation Theory and Gaussian Geminal Basis", J. Chem. Phys. 108, 7946-7958 (1998).
- B. Jeziorski, W. Kolos, K. Szalewicz, O. Fackler and H. J. Monkhorst, "Molecular Effects in Tritium ß Decay. II. Rotation-Vibration Excitation, Dissociation and Rotational Predissociation in the Decay of the T_{2} and TH Molecules," Phys. Rev. A32, 2573-2583 (1985).
- K. Szalewicz, O. Fackler, B. Jeziorski, W. Kolos and H. J. Monkhorst, "Molecular Effects in Tritium ß Decay. III. Electronic Resonances of HeT^{+} Ion and Dependence of Neutrino Mass on the Accuracy of the Theoretical Model," Phys. Rev. A35, 965-979 (1987).
- P. Froelich, B. Jeziorski, W. Kolos, H. J. Monkhorst, A. Saenz and K. Szalewicz "Probability Distribution of Excitations to the Electronic Continuum of HeT^{+} Following the ß-Decay of the T_{2} Molecule" Phys. Rev. Letters 71, 2871-2874 (1993).
- W. Kolos, B. Jeziorski, J. Rychlewski, K. Szalewicz, H. J. Monkhorst and O. Fackler, "Molecular Effects in Tritium ß Decay. IV. Effect of Crystal Excitations on Neutrino Mass Determination," Phys. Rev. A37, 2297-2303 (1988).
- O. Fackler, B. Jeziorski, W. Kolos, H. J. Monkhorst and K. Szalewicz, "Accurate Theoretical ß Decay Energy Spectrum of the Tritium Molecule and Its Neutrino Mass Dependence," Phys. Rev. Letters 55, 1388-1391 (1985).
- K. Szalewicz, B. Jeziorski, A. Scrinzi, X. Zhao, R. Moszynski, W. Kolos, P. Froelich, H. J. Monkhorst and A. Velenik, "Effects of Nuclear Forces in Muon-Catalyzed Fusion: Nonadiabatic Treatment of Energy Shifts and Fusion Rates for S States of tdµ," Phys. Rev. A42, 3768-3778 (1990).
- B. Jeziorski and K. Szalewicz, "Phase-Space Calculation of the Three-Particle Decay Rate of tdµ and the Sudden Approximation Theory of Sticking in Muon Catalyzed Fusion", Phys. Letters A152, 240-244 (1991).
- B. Jeziorski, K. Szalewicz, A. Scrinzi, X. Zhao, R. Moszynski, W. Kolos and A. Velenik, "Muon Sticking Fractions for S States of tdµ Ion Including the Effects of Nuclear Interactions," Phys. Rev. A43, 1640-1643 (1991).
- R. Bukowski and B. Jeziorski, "Nonrelativistic Lamb Shift for a Nonadiabatic Many-Particle System: An Application to the dtµ Ion," Phys. Rev. A46, 5437-5442 (1992).
- R. Bukowski, B. Jeziorski, R. Moszynski and W. Kolos, "Bethe Logarithm and Lamb Shift for the Hydrogen Molecular Ion," Int. J. Quantum Chem. 42, 287-319 (1992).