State- and Property-Specific Quantum Chemistry and Physics I: Framework for the Many-Electron Calculation of Properties of Discrete and of Resonance States(116 Lecture Notes in Chemistry)

This book, the first volume of a two-part monograph, is centered on key background fundamentals and results, and on the  description of the State- and Property-Specific Approach (SPSA) to the construction and implementation of efficacious methods for the quantitative solution of various types of time-independent or time-dependent problems in Quantum Chemistry and in Atomic, Molecular, Optical, and Chemical Physics. By going beyond the standard many-electron problem for ground states, the discussion mainly addresses the key aspects of the SPSA methodology for the calculation of wavefunctions of excited discrete states and of resonance (autoionizing) states that are tailored to each property or phenomenon of interest. In particular, the SPSA uses state-specific function spaces and practicable computational methods that allow insightful and economic descriptions of excited-state electronic structures and the systematic calculation of the interplay between electronic structures (including electron correlations) on the one hand and spectra and dynamics on the other. The Hamiltonians (nonrelativistic or relativistic) are either field-free or include weak or strong electromagnetic fields that may be static, or periodic, or pulsed. The arguments and commentary in both volumes of the monograph are supported by a plethora of numerical examples and by comparisons with experiment.

Table of Contents:
Elements of quantum theory and the concept of “state of the system”.- Prefatory remarks, and synopsis of aspects of some of the monograph’s themes.- Perturbation and variation theory. A gleaning of results and commentary.- The Hartree-Fock method: A state-specific zero-order model of electronic structures, and its extension.- Pre-1970s: Features of the theory of electron correlation for ground states.- The state- and property-specific approach. I. Main features.- State- and property-specific approach. II. Calculation of properties.- Unstable/resonance states: Elements of theory and examples.

About the Author :

Cleanthes A. Nicolaides (CAN) was born in Athens, Greece, on December 31, 1946. He obtained his high school diploma from Athens College in June 1965, and received his university education and research training at Amherst College, USA, (B.A. June 1968), and at Yale University, USA, (Ph.D in Theoretical Physical Chemistry, June 1971). His academic career started in 1971 at Yale, first as a postdoc, then as a Lecturer, and then as an Assistant Professor in the Department of Applied Science and Engineering. At the end of 1975 he accepted an invitation from the National Hellenic Research Foundation (NHRF) to become the founding Director of the first research institute in Greece in the area of Theoretical Chemistry. He returned to Athens at the beginning of 1977, after spending a year at the Research Institute for Physics, Stockholm, Sweden, as a NORDITA visiting professor. In 1979, upon his proposal, the governing board of the NHRF decided the expansion of the institute in order to cover experimental areas of laser and of materials science. It was renamed to Theoretical and Physical Chemistry Institute (TPCI), its current name. CAN held the position of the institute's director until 1995. Since then, he has remained at the TPCI as director of research - emeritus. In parallel, from 1982 to 1987 he was professor of Physics at the University of Crete, Greece. In 1987, he was elected professor of Physics at the National Technical University of Athens, a position from which he resigned in 2008. During the period 1980 - 1999, he spent short periods of a few months at Amherst College (USA), Michigan Technological University (USA), Massachusetts Institute of Technology (USA), Tromsø University (Norway), and Imperial College (UK), as visiting professor/scientist. His research interests and activities have been mostly in areas of Quantum Chemistry and of theoretical Atomic, Molecular, Optical and Chemical Physics. He is author or co-author of more than 350 research papers in journals and in books.