Advances in Quantum Chemistry

Edited by

  • John Sabin, Quantum Theory Project, University of Florida, Gainesville, FL, USA
  • Erkki Brandas, Uppsala University, Sweden

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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Audience

Quantum chemists, physical chemists, physicists

 

Book information

  • Published: December 2005
  • Imprint: ACADEMIC PRESS
  • ISBN: 978-0-12-034849-7


Table of Contents

1. 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 (M. Wladyslawski, M. Nooijen).
2. Autoionizing States of Atoms Calculated Using Generalized Sturmians (J. Avery, J. Avery).
3. Mathematical Elements of Quantum Electronic Density Functions (R. Carbó-Dorca).
4. Quantum Monte Carlo: Theory and Application to Molecular Systems (A. Aspuru-Guzik, W.A. Lester, Jr.).
5. From Fischer Projections to Quantum Mechanics of Tetrahedral Molecules: New Perspectives in Chirality(S. Capozziello, A. Lattanzi).
6. On the Canonical Formulation of Electrodynamics and Wave Mechanics (D. Masiello et al).
7. Stopping Power: What's Next? (J.R. Sabin, J. Oddershede).