Paperback. 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, Fakultaet fuer Physik, Universitaet 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. FUELSCHER, 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 BJOERN 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 fuer Organische Chemie, Universitaet Zuerich, Zuerich, 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 This s Shipping may be from our UK warehouse or from our Australian or US warehouses, depending on stock availability.

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Bibliographic Details

Title: New Methods in Computational Quantum Mechanics, Volume 93 (Paperback)
Publisher: John Wiley & Sons Inc, New York
Publication Date: 1996
Language: English
ISBN 10: 0471143219
ISBN 13: 9780471143215
Binding: Paperback
Condition: new

About this title

Synopsis

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, Fakult�t f�r Physik, Universit�t 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. F�LSCHER, 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 MERCH�n, Departamento de Qu�mica F�sica, Universitat de Val�ncia, Spain

LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois

STEFANO OSS, Dipartimento di Fisica, Universit� di Trento and Istituto Nazionale di Fisica della Materia, Unit� di Trento, Italy

KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium

W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York

BJ�RN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden

LUIS SERRANO-ANDR�S, Department of Theoretical Chemistry, Chemical Center, Sweden

PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden

WALTER THIEL, Institut f�r Organische Chemie, Universit�t Z�rich, Z�rich, 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

About the Author

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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