New Methods in Computational Quantum Mechanics, Volume 93

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.

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 Mechanicsand Dynamics (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.