The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry.
This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including:
* Quantum Monte Carlo methods in chemistry
* Monte Carlo methods for real-time path integration
* The Redfield equation in condensed-phase quantum dynamics
* Path-integral centroid methods in quantum statistical mechanics and dynamics
* Multiconfigurational perturbation theory-applications in electronic spectroscopy
* Electronic structure calculations for molecules containing transition metals
* And more
Contributors to New Methods in Computational Quantum Mechanics
KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden
DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois
MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia
REINHOLD EGGER, Fakultat fur Physik, Universitat Freiburg, Freiburg, Germany
ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York
RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York
MARKUS P. FULSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden
K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa
C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California
PER-?KE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden
MANUELA MERCHan, Departamento de Quimica Fisica, Universitat de Valencia, Spain
LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois
STEFANO OSS, Dipartimento di Fisica, Universita di Trento and Istituto Nazionale di Fisica della Materia, Unita di Trento, Italy
KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium
W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York
BJORN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden
LUIS SERRANO-ANDRES, Department of Theoretical Chemistry, Chemical Center, Sweden
PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden
WALTER THIEL, Institut fur Organische Chemie, Universitat Zurich, Zurich, Switzerland
GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania
C. Z. Wang, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa
Содержание
Quantum Monte Carlo Methods in Chemistry (D. Ceperley & L. Mitas).
Monte Carlo Methods for Real-Time Path Integration (C. Mak & R. Egger).
The Redfield Equation in Condensed-Phase Quantum Dynamics (W. Pollard, et al.).
Path-Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics (G. Voth).
Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy (B. Roos, et al.).
Electronic Structure Calculations for Molecules Containing Transition Metals (P. Siegbahn).
The Interface Between Electronic Structure Theory and Reaction Dynamics by Reaction Path Methods (M. Collins).
Algebraic Models in Molecular Spectroscopy (S. Oss).
Tight-Binding Molecular Dynamics Studies of Covalent Systems (C. Wang & K. Ho).
Perspectives on Semiempirical Molecular Orbital Theory (W. Thiel).
Indexes.
Об авторе
ILYA PRIGOGINE is Director of the Instituts Internationaux de Physique et de Chimie, E. Solvay, Brussels, Belgium. Dr. Prigogine is also the Ashbel Smith Professor of Physics at The University of Texas at Austin, where he is also Director of the Ilya Prigogine Center for Studies in Statistical Mechanics and Complex Systems. In 1977 he was awarded the Nobel Prize in Chemistry.
STUART A. RICE is the Frank P. Hixon Distinguished Service Professor in the James Franck Institute and the Department of Chemistry of the University of Chicago.
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