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, Fakult't f?r Physik, Universit't 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. F?LSCHER, 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 MERCH?n, Departamento de Qu?mica F?sica, Universitat de
Val?ncia, 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
BJ?RN O. ROOS, Department of Theoretical Chemistry, Chemical
Center, Sweden
LUIS SERRANO-ANDR?S, Department of Theoretical Chemistry, Chemical
Center, Sweden
PER E. M. SIEGBAHN, Department of Physics, University of Stockholm,
Stockholm, Sweden
WALTER THIEL, Institut f?r Organische Chemie, Universit't Z?rich,
Z?rich, 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
General
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