个人简介

Professor, born 1937; B.S. University of Chicago (1958); M.S. University of Chicago (1959); Ph.D. Catholic University of America (1964); Physical Chemist, National Bureau of Standards (1961-64); Research Associate (1964-65), Assistant Director (1965-68), Theoretical Chemistry Institute, University of Wisconsin-Madison; Lecturer, Department of Chemistry, University of Wisconsin-Madison (1966-68); Research Staff (1968-75), Technical Planning Staff (1975-76), Manager (1976-78) IBM Corporation; Director, National Resource for Computation in Chemistry (1978-81); Associate Director, Lawrence Berkeley National Laboratory (1978-81); Senior Fellow for Science and Engineering and Assistant to the Director for Human Resource Development, NSF (1995-96); U.S. National Committee IUPAC (1976-79); Chemistry Advisory Panel, NSF (1981-83); Advanced Scientific Computing Advisory Panel, NSF (1985-87); Editorial Boards: Journal of Physical Chemistry (1979-81); International Journal of Quantum Chemistry (1979-87); Journal of Computational Chemistry (1979-87); Computer Physics Communications (1981-87); Journal of Chemical Physics (2006-); Percy L. Julian Award (1979) and Outstanding Teacher Award (1986) (NOBCChE); Member ACS ("Treasurer, Division of Computers in Chemistry, 1974-77; Chairman, Division of Physical Chemistry, 1979); APS (Fellow, 1984), Chairman, Division of Chemical Physics (1986); NOBCChE, Board (1984-88); Sigma XI, Board (1999-2000); AAAS (Fellow, 1991), Board (1993-97); Faculty Senior Scientist, Chemical Sciences Division, Lawrence Berkeley National Laboratory (1981-), Department of Energy Advanced Scientific Computing Advisory Committee (2000-2004); Committee on the National Medal of Science (2000-2002); International Academy of Quantum Molecular Science (2006); Gordon Research Conferences, Council (1997-2000), Site and Selection Committee (2000-2006), Board of Trustees (2006-); University of California, Berkeley Chancellor's Award for Advancing Institutional Excellence (2006); Symposium in Honor of William A. Lester, Jr. on his 70th Birthday, University of California, Berkeley (2007); William A. Lester, Jr. Festschrift in Journal of Physical Chemistry, Volume 112 Number 10 (2008)

研究领域

Theoretical and Physical Chemistry — Advances in basic theory and computational methods have brought the study of molecular electronic structure to the point where theory/computation play a central role in the progress of the field. Professor Lester's research efforts are focused on theoretical studies of the electronic structure of molecules. Efforts in the former area are directed to extending the powerful quantum Monte Carlo (QMC) method to the range of chemical problems that form the traditional domain of quantum chemistry, and beyond. Research by the Lester group has confirmed that highly accurate ground state and excited state energies are attainable by the method. Properties other than the energy including dipole and quadrupole moments, as well as matrix elements connecting different electronic states (oscillator strengths and lifetimes) have been determined following algorithms developed by his group. Further, energies of large molecules of biological and other interest are accessible with QMC. Extension of the QMC method to treat molecules in media is being pursued.

Theoretical and Physical Chemistry — Advances in basic theory and computational methods have brought the study of molecular electronic structure to the point where theory/computation play a central role in the progress of the field. Professor Lester's research efforts are focused on theoretical studies of the electronic structure of molecules. Efforts in the former area are directed to extending the powerful quantum Monte Carlo (QMC) method to the range of chemical problems that form the traditional domain of quantum chemistry, and beyond. Research by the Lester group has confirmed that highly accurate ground state and excited state energies are attainable by the method. Properties other than the energy including dipole and quadrupole moments, as well as matrix elements connecting different electronic states (oscillator strengths and lifetimes) have been determined following algorithms developed by his group. Further, energies of large molecules of biological and other interest are accessible with QMC. Extension of the QMC method to treat molecules in media is being pursued.

近期论文

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R. Olivares-Amaya, R. Salomón-Ferrer, W. A. Lester Jr., and C. Amador-Bedolla, "Creation of a GUI for Zori, a Quantum Monte Carlo program, using Rappture," Computing in Science and Engineering, submitted. D. Domin, B. Braida, and W. A. Lester, Jr., “The Breathing Orbital Valence Bond Method in Diffusion Monte Carlo: C-H Bond Dissociation of Acetylene,” J. Phys. Chem., accepted for publication. R. Whitesides, D. Domin, R. Salomon-Ferrer, W.A. Lester, Jr., and M. Frenklach, “Embedded-Ring Migration on Graphene Zigzag Edge,” Proc. Int. Symp. Combustion, accepted for publication. R. Whitesides, D. Domin, R. Salomon-Ferrer, W.A. Lester, Jr., and M. Frenklach, “Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction,” J. Phys. Chem., A, 112, 2125 (2008). M. T, Nguyen, M. H. Matus, W. A. Lester, Jr., and D. A. Dixon, “Heats of Formation of Triplet Ethylene and Ethylidene,” J. Phys. Chem., A, 112, 2082 (2008). D. Domin, W. A. Lester, Jr., R. Whitesides, and M. Frenklach, “Isomer Energy Differences for the C4H3 and C4H5 Isomers Using Diffusion Monte Carlo,” J. Phys. Chem. A, 112, 2065 (2008). A. Aspuru-Guzik, B. Austin, D. Domin, P. T. A. Galek, N. Handy, R. Prasad, R. Salomon-Ferrer, N. Umezawa, and W. A. Lester, Jr., “Recent Developments in Quantum Monte Carlo: Methods and Applications,” in Computation in Modern Science and Engineering, 2, Part A, T. E. Simos and G. Maroulis, eds., AIP Conference Proceedings, 963 (2007), p. 210. C. Amador-Bedolla, R. Salomon-Ferrer, J. A. Vazqez-Martinez, and W. A. Lester, ,Jr., “Reagents for Electrophilic Amination: A Quantum Monte Carlo Study,” J. Chem. Phys. 126, 204308 (2007). R. Prasad, N. Umezawa, D. Domin, R. Salomon-Ferrer, and W. A. Lester, Jr., “Quantum Monte Carlo Study of First-Row Atoms using Transcorrelated Variational Monte Carlo Trial Functions,” J. Chem. Phys. 126, 164109 (2007). B. Austin, A. Aspuru-Guzik, R. Salomon-Ferrer, and W. A. Lester, Jr., “Linear –Scaling Evaluation of the Local Energy in Quantum Monte Carlo,” in Proceedings of the Pacifichem Symposium on Advances in Quantum Monte Carlo, J. B. Anderson and S. M. Rothstein, eds., ACS Symposium Series 953, 55 (2007). R. Whitesides, A. C. Kollias, D. Domin, W. A. Lester, Jr., and M. Frenklach, “Graphene Layer Growth: Collision of Migrating Five-Member Rings,” Proc. Combust. Inst. 31, 539 (2007). P. T. A. Galek, N. C. Handy, and W. A. Lester, Jr. “Quantum Monte Carlo Studies on Small Molecules,” Mol. Phys. 104, 3069 (2006). B. Austin, A. Aspuru-Guzik, R. Salomon-Ferrer, and W. A. Lester, Jr., Linear –Scaling Evaluation of the Local Energy in Quantum Monte Carlo, to appear in Proceedings of the Pacifichem Symposium on Advances in Quantum Monte Carlo, Oxford University Press. W. A. Lester, Jr. and R. Salomon-Ferrer, Some Developments in Quantum Monte Carlo for Electronic Structure: Methods and Application to a Bio System, THEOCHEM 771, 51 (2006). R. Whitesides, A. C. Kollias, D. Domin, W. A. Lester, Jr., and M. Frenklach, Graphene Layer Growth: Collision of Migrating Five-Member Rings, submitted to the 31st International Symposium on Combustion, University of Heidelberg, Germany, August 6-11, 2006. R. Whitesides, A.C. Kollias, D. Domin, W.A. Lester, Jr., and M. Frenklach, Graphene Layer Growth: Collision of Migrating 5-Member Rings, Fall Meeting of the Western States Section of the Combustion Institute, Stanford, CA, October 17-18, 2005, paper 05F-62. A. Aspuru-Guzik and W. A. Lester, Jr., Quantum Monte Carlo: Theory and Application to Molecular Systems, Adv. Quant. Chem. 49, 209 (2005). A. C. Kollias, D. Domin, G. Hill, M. Frenklach, and W. A. Lester, Jr., Quantum Monte Carlo Study of Small Hydrocarbon Atomization Energies, Mol. Phys. 104, 467 (2006). Article written in honor of Nicholas Handy. W. A. Lester, Jr., FOREWORD to Beyond Small Numbers: Voices of African American PhD Chemists by Willie Pearson, Jr., Volume 4 of the series, Diversity in Higher Education, Elsevier, 2005, p. xvii. A. C. Kollias, D. Domin, G. Hill, M. Frenklach, D. M. Golden, and W. A. Lester, Jr., Quantum Monte Carlo Study of Heats of Formation and Bond Dissociation Energies of Small Hydrocarbons, Int. J. Chem. Kinetics 37, 583 (2005). A. Aspuru-Guzik, A. C. Kollias, R. Salomon-Ferrer, and W. A. Lester, Jr. Quantum Monte Carlo: Theory and Applications to Atomic, Molecular and Nano Systems, in the Handbook of Theoretical and Computational Nanotechnology, eds. M. Rieth and W. Schommers, American Scientific Publishers (2005). A. Aspuru-Guzik, R. Salomon-Ferrer, B. Austin, R. Perusquia-Flores, M. A. Griffin, R. A. Oliva, D. Skinner, D. Domin, and W. A. Lester, Jr., Zori 1.0: A Parallel Quantum Monte Carlo Electronic Package, J. Comput. Chem. 26, 856 (2005). A. Aspuru-Guzik, R. Salomon-Ferrer, B. Austin, and W. A. Lester, Jr., A Sparse Algorithm for the Evaluation of the Local Energy in Quantum Monte Carlo, J. Comput. Chem. 26, 708 (2005). W. A. Lester, Jr., Commentary on Quantum Monte Carlo Studies on Be and LiH, in Molecular Quantum Mechanics, Selected papers of N. C. Handy, D. C. Clary, S. M. Colwell, and H. F. Schaefer III, eds, 2004, p. 145. A. Aspuru-Guzik and W. A. Lester, Jr., Studying Biological Molecules with Quantum Monte Carlo: Improved scaling, Abstract, 228th ACS National Meeting, Phildelphia, PA., August 2004