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New Methods in Computational Quantum Mechanics : New Methods in Computational Quantum Mechanics v.93 - Ilya Prigogine

New Methods in Computational Quantum Mechanics

New Methods in Computational Quantum Mechanics v.93

By: Ilya Prigogine (Editor), Stuart A. Rice (Editor)

Paperback

Published: 2nd June 1997
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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.<br> <br> 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:<br> * Quantum Monte Carlo methods in chemistry<br> * Monte Carlo methods for real-time path integration<br> * The Redfield equation in condensed-phase quantum dynamics<br> * Path-integral centroid methods in quantum statistical mechanics and dynamics<br> * Multiconfigurational perturbation theory-applications in electronic spectroscopy<br> * Electronic structure calculations for molecules containing transition metals<br> * And more<br> <br> Contributors to New Methods in Computational Quantum Mechanics<br> <br> KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden<br> <br> DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois<br> <br> MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia<br> <br> REINHOLD EGGER, Fakultat fur Physik, Universitat Freiburg, Freiburg, Germany<br> <br> ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York<br> <br> RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York<br> <br> MARKUS P. FULSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden<br> <br> K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa<br> <br> C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California<br> <br> PER-?KE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden<br> <br> MANUELA MERCHan, Departamento de Quimica Fisica, Universitat de Valencia, Spain<br> <br> LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois<br> <br> STEFANO OSS, Dipartimento di Fisica, Universita di Trento and Istituto Nazionale di Fisica della Materia, Unita di Trento, Italy<br> <br> KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium<br> <br> W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York<br> <br> BJORN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden<br> <br> LUIS SERRANO-ANDRES, Department of Theoretical Chemistry, Chemical Center, Sweden<br> <br> PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden<br> <br> WALTER THIEL, Institut fur Organische Chemie, Universitat Zurich, Zurich, Switzerland<br> <br> GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania<br> <br> C. Z. Wang, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa

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.

ISBN: 9780471191278
ISBN-10: 0471191272
Series: Advances in Chemical Physics
Audience: Professional
Format: Paperback
Language: English
Number Of Pages: 812
Published: 2nd June 1997
Publisher: John Wiley and Sons Ltd
Country of Publication: US
Dimensions (cm): 23.0 x 15.2  x 4.0
Edition Number: 1
Edition Type: New edition