New Methods in Computational Quantum Mechanics, Volume 93

Beschreibung

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

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