Advances in Quantum Chemistry, Vol. 49

J.R. Sabin, E. Brändas (Eds.)978-0-12-034849-7

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics that include an extended and in depth discussion on the calculation of analytical first derivatives of the energy in a similarity transformed equation of motion couples cluster method. Read more… Abstract: Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. This volume continues the tradition with high quality and thorough reviews of various aspects of quantum chemistry. It contains a variety of topics that include an extended and in depth discussion on the calculation of analytical first derivatives of the energy in a similarity transformed equation of motion couples cluster method

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Table of contents :
Content:
Contents
Pages v-vii

Contributors
Page ix

Preface
Pages xi-xii
Erkki Brändas, John R. Sabin

Analytical Energy Gradients for Excited-State Coupled-Cluster Methods: Automated Algebraic Derivation of First Derivatives for Equation-of-Motion Coupled-Cluster and Similarity Transformed Equation-of-Motion Coupled-Cluster Theories Review Article
Pages 1-101
Mark Wladyslawski, Marcel Nooijen

Autoionizing States of Atoms Calculated Using Generalized Sturmians Review Article
Pages 103-119
James Avery, John Avery

Mathematical Elements of Quantum Electronic Density Functions Review Article
Pages 121-207
Ramon Carbó-Dorca

Quantum Monte Carlo: Theory and Application to Molecular Systems Review Article
Pages 209-226
Alán Aspuru-Guzik, William A. Lester Jr.

From Fischer Projections to Quantum Mechanics of Tetrahedral Molecules: New Perspectives in Chirality Review Article
Pages 227-247
Salvatore Capozziello, Alessandra Lattanzi

On the Canonical Formulation of Electrodynamics and Wave Mechanics Review Article
Pages 249-297
David Masiello, Erik Deumens, Yngve Öhrn

Stopping Power—What Next? Review Article
Pages 299-319
John R. Sabin, Jens Oddershede

Subject Index
Pages 321-327