Prigogine / Rice New Methods in Computational Quantum Mechanics, Volume 93

1. Auflage 2009
ISBN: 978-0-470-14205-9
Verlag: John Wiley & Sons
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, Band 93, 832 Seiten, E-Book

Reihe: Advances in Chemical Physics

The use of quantum chemistry for the quantitative prediction ofmolecular properties has long been frustrated by the technicaldifficulty of carrying out the needed computations. In the lastdecade there have been substantial advances in the formalism andcomputer hardware needed to carry out accurate calculations ofmolecular properties efficiently. These advances have beensufficient to make quantum chemical calculations a reliable toolfor the quantitative interpretation of chemical phenomena and aguide to laboratory experiments. However, the success of theserecent developments in computational quantum chemistry is not wellknown outside the community of practitioners. In order to make thelarger community of chemical physicists aware of the current stateof the subject, this self-contained volume of Advances in ChemicalPhysics surveys a number of the recent accomplishments incomputational quantum chemistry.
This stand-alone work presents the cutting edge of research incomputational quantum mechanics. Supplemented with more than 150illustrations, 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 mechanicsand dynamics
* Multiconfigurational perturbation theory-applications inelectronic spectroscopy
* Electronic structure calculations for molecules containingtransition metals
* And more
Contributors to New Methods in Computational QuantumMechanics
KERSTIN ANDERSSON, Department of Theoretical Chemistry, ChemicalCenter, Sweden
DAVID M. CEPERLEY, National Center for Supercomputing Applicationsand Department of Physics, University of Illinois atUrbana-Champaign, Illinois
MICHAEL A. COLLINS, Research School of Chemistry, AustralianNational University, Canberra, Australia
REINHOLD EGGER, Fakultät für Physik, UniversitätFreiburg, Freiburg, Germany
ANTHONY K. FELTS, Department of Chemistry, Columbia University, NewYork
RICHARD A. FRIESNER, Department of Chemistry, Columbia University,New York
MARKUS P. FÜLSCHER, Department of Theoretical Chemistry,Chemical Center, Sweden
K. M. HO, Ames Laboratory and Department of Physics, Iowa StateUniversity, Ames, Iowa
C. H. MAK, Department of Chemistry, University of SouthernCalifornia, Los Angeles, California
PER-ÅKE Malmqvist, Department of Theoretical Chemistry,Chemical Center, Sweden
MANUELA MERCHán, Departamento de Química Física,Universitat de Valéncia, Spain
LUBOS MITAS, National Center for Supercomputing Applications andMaterials Research Laboratory, University of Illinois atUrbana-Champaign, Illinois
STEFANO OSS, Dipartimento di Fisica, Università di Trento andIstituto Nazionale di Fisica della Materia, Unità di Trento,Italy
KRISTINE PIERLOOT, Department of Chemistry, University of Leuven,Belgium
W. THOMAS POLLARD, Department of Chemistry, Columbia University,New York
BJÖRN O. ROOS, Department of Theoretical Chemistry, ChemicalCenter, Sweden
LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry,Chemical Center, Sweden
PER E. M. SIEGBAHN, Department of Physics, University of Stockholm,Stockholm, Sweden
WALTER THIEL, Institut für Organische Chemie, UniversitätZürich, Zürich, Switzerland
GREGORY A. VOTH, Department of Chemistry, University ofPennsylvania, Pennsylvania
C. Z. Wang, Ames Laboratory and Department of Physics, Iowa StateUniversity, Ames, Iowa

Autoren/Hrsg.

Prigogine, I.

Rice, Stuart A.

Inhaltsverzeichnis

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 andDynamics (G. Voth).
Multiconfigurational Perturbation Theory: Applications inElectronic Spectroscopy (B. Roos, et al.).
Electronic Structure Calculations for Molecules ContainingTransition Metals (P. Siegbahn).
The Interface Between Electronic Structure Theory and ReactionDynamics 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.