Quantal Density Functional Theory Ii

In my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its presentation as possible, describing the basic theory as well as the approximation methods and a host of applications. However,after workingon the bookforabout ?ve years, I realizedthat the goal was too ambitious, and that I would be writing for another ?ve years for it to be achieved. Fortunately,there was a natural breakin the material, and I proposed to my editor, Dr. Claus Ascheron, that we split the book into two components: the ?rst on the basic theoretical framework, and the second on approximation methods and applications. Dr. Ascheron consented, and I am thankful to him for agreeing to do so. Hence, we published Quantal Density Functional Theory in 2004, and are now publishing Quantal Density Functional Theory II: Approximation Methods and Applications. One signi?cant advantage of this, as it turns out, is that I have been able to incorporate in each volume the most recent understandings available. This volume, like the earlier one, is aimed at advanced undergraduates in physics and chemistry, graduate students and researchers in the ?eld. It is written in the same pedagogical style with details of all proofs and numerous ?gures provided to explain the physics. The book is independent of the ?rst volume and stands on its own. However, proofs given in the ?rst volume are not repeated here.

This book is on quantal density functional theory (QDFT) which is a time-dependent local effective potential theory of the electronic structure of matter. The time-independent QDFT constitutes a special case. The 2nd edition describes the further development of the theory, and extends it to include the presence of an external magnetostatic field. The theory is based on the ‘quantal Newtonian’ second and first laws for the individual electron. These laws are in terms of ‘classical’ fields that pervade all space, and their quantal sources. The fields are separately representative of the electron correlations that must be accounted for in local potential theory. Recent developments show that irrespective of the type of external field the electrons are subject to, the only correlations beyond those due to the Pauli exclusion principle and Coulomb repulsion that need be considered are solely of the correlation-kinetic effects. Foundational to QDFT, the book describes Schrödinger theory from the new perspective of the single electron in terms of the ‘quantal Newtonian’ laws. Hohenberg-Kohn density functional theory (DFT), new understandings of the theory and its extension to the presence of an external uniform magnetostatic field are described. The physical interpretation via QDFT, in terms of electron correlations, of Kohn-Sham DFT, approximations to it and Slater theory are provided.

This book presents a complementary perspective to Schrödinger theory of electrons in an electromagnetic field, one that does not appear in any text on quantum mechanics. The perspective, derived from Schrödinger theory, is that of the individual electron in the sea of electrons via its temporal and stationary-state equations of motion – the ‘Quantal Newtonian’ Second and First Laws. The Laws are in terms of ‘classical’ fields experienced by each electron, the sources of the fields being quantum-mechanical expectation values of Hermitian operators taken with respect to the wave function. Each electron experiences the external field, and internal fields representative of properties of the system, and a field descriptive of its response. The energies are obtained in terms of the fields. The ‘Quantal Newtonian’ Laws lead to physical insights, and new properties of the electronic system are revealed. New mathematical understandings of Schrödinger theory emerge which show the equation to be intrinsically self-consistent. Another complimentary perspective to Schrödinger theory is its manifestation as a local effective potential theory described via Quantal Density Functional theory. This description too is in terms of ‘classical’ fields and quantal sources. The theory provides a rigorous physical explanation of the mapping from the interacting system to the local potential theory equivalent. The complementary perspective to stationary ground state Schrödinger theory founded in the theorems of Hohenberg and Kohn, their extension to the presence of a magnetic field and to the temporal domain – Modern Density Functional Theory -- is also described. The new perspectives are elucidated by application to analytically solvable interacting systems. These solutions and other relevant wave function properties are derived.

This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

This text unravels those fundamental physical principles which explain how all matter behaves. It takes us from the foundations of quantum mechanics, through quantum models of atomic, molecular, and electronic structure, and on to discussions of spectroscopy, and the electronic and magnetic properties of molecules.

Trajectory-based formalisms are an intuitively appealing way of describing quantum processes because they allow the use of "classical" concepts. Beginning as an introductory level suitable for students, this two-volume monograph presents (1) the fundamentals and (2) the applications of the trajectory description of basic quantum processes. This second volume is focussed on simple and basic applications of quantum processes such as interference and diffraction of wave packets, tunneling, diffusion and bound-state and scattering problems. The corresponding analysis is carried out within the Bohmian framework. By stressing its interpretational aspects, the book leads the reader to an alternative and complementary way to better understand the underlying quantum dynamics.

Computational Studies of New Materials was published by World Scientific in 1999 and edited by Daniel Jelski and Thomas F George. Much has happened during the past decade. Advances have been made on the same materials discussed in the 1999 book, including fullerenes, polymers and nonlinear optical processes in materials, which are presented in this 2010 book. In addition, different materials and topics are comprehensively covered, including nanomedicine, hydrogen storage materials, ultrafast laser processes, magnetization and light-emitting diodes.