New Methods in Computational Quantum Mechanics, Volume 93

This series provides chemical physics with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 93 is a special topics, stand-alone volume report on recent advances in computational quantum mechanics with a significant, up-to-date selection of papers by internationally recognized researchers.

---

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.