New Methods in Computational Quantum Mechanics (Advances in Chemical Physics)

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9780471191278: New Methods in Computational Quantum Mechanics (Advances in Chemical Physics)
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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 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.

Supplemented with more than 150 illustrations, this volume 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
  • Multiconfigurational perturbation theory—applications in electronic spectroscopy
  • Electronic structure calculations for molecules containing transition metals
  • And more.

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From the Publisher:

This series provides chemical physics with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 93 is a special topics, stand-alone volume report recent advances in computational quantum mechanics with a significant, up-to-date selection of papers by internationally recognized researchers.

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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Published by John Wiley and Sons Ltd, United States (1997)
ISBN 10: 0471191272 ISBN 13: 9780471191278
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Book Description John Wiley and Sons Ltd, United States, 1997. Paperback. Condition: New. New edition. Language: English . Brand New Book ***** Print on Demand *****. 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-AKE 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. Seller Inventory # AAV9780471191278

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Published by John Wiley and Sons Ltd, United States (1997)
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Book Description John Wiley and Sons Ltd, United States, 1997. Paperback. Condition: New. New edition. Language: English . Brand New Book ***** Print on Demand *****.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-AKE 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. Seller Inventory # AAV9780471191278

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Book Description John Wiley and Sons Ltd, United States, 1997. Paperback. Condition: New. New edition. Language: English . This book usually ship within 10-15 business days and we will endeavor to dispatch orders quicker than this where possible. Brand New Book. 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-AKE 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. Seller Inventory # LIE9780471191278

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Book Description Wiley-Interscience. Paperback. Condition: New. 812 pages. Dimensions: 9.1in. x 6.0in. x 1.6in.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 moreContributors to New Methods in Computational Quantum MechanicsKERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, SwedenDAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, IllinoisMICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, AustraliaREINHOLD EGGER, Fakultt fr Physik, Universitt Freiburg, Freiburg, GermanyANTHONY K. FELTS, Department of Chemistry, Columbia University, New YorkRICHARD A. FRIESNER, Department of Chemistry, Columbia University, New YorkMARKUS P. FLSCHER, Department of Theoretical Chemistry, Chemical Center, SwedenK. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, IowaC. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, CaliforniaPER-KE Malmqvist, Department of Theoretical Chemistry, Chemical Center, SwedenMANUELA MERCHn, Departamento de Qumica Fsica, Universitat de Valncia, SpainLUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, IllinoisSTEFANO OSS, Dipartimento di Fisica, Universit di Trento and Istituto Nazionale di Fisica della Materia, Unit di Trento, ItalyKRISTINE PIERLOOT, Department of Chemistry, University of Leuven, BelgiumW. THOMAS POLLARD, Department of Chemistry, Columbia University, New YorkBJRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, SwedenLUIS SERRANO-ANDRS, Department of Theoretical Chemistry, Chemical Center, SwedenPER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, SwedenWALTER THIEL, Institut fr Organische Chemie, Universitt Zrich, Zrich, SwitzerlandGREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, PennsylvaniaC. Z. Wang, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa This item ships from multiple locations. Your book may arrive from Roseburg,OR, La Vergne,TN. Paperback. Seller Inventory # 9780471191278

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