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New Methods in Computational Quantum Mechanics, Volume 93 Volume 93 Edition
Contributor(s): Prigogine, Ilya (Editor), Rice, Stuart A. (Editor)
ISBN: 0471143219     ISBN-13: 9780471143215
Publisher: Wiley-Interscience
OUR PRICE:   $519.60  
Product Type: Paperback - Other Formats
Published: April 1996
Qty:
Annotation: 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, NationalCenter 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, Fakultt fr Physik, Universitt 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. FLSCHER, 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 MERCHn, Departamento de Qumica Fsica, Universitat de Valncia, 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

BJRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden

LUIS SERRANO-ANDRS, Department of Theoretical Chemistry, Chemical Center, Sweden

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

WALTER THIEL, Institut fr Organische Chemie, Universitt Zrich, Zrich, 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

Additional Information
BISAC Categories:
- Science | Chemistry - Physical & Theoretical
- Science | Physics - General
Dewey: 541.3
LCCN: 58009935
Series: Advances in Chemical Physics
Physical Information: 1.64" H x 6.14" W x 9.21" (2.51 lbs) 832 pages
 
Descriptions, Reviews, Etc.
Publisher Description:
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, ChemicalCenter, 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, Fakultt fr Physik, Universitt 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. FLSCHER, 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 MERCHn, Departamento de Qumica Fsica, Universitat de Valncia, 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
BJRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden
LUIS SERRANO-ANDRS, Department of Theoretical Chemistry, Chemical Center, Sweden
PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden
WALTER THIEL, Institut fr Organische Chemie, UniversittZrich, Zrich, 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