Quantal Density Functional Theory Ii

Author : Viraht Sahni
Publisher : Springer Science & Business Media
Page : 426 pages
File Size : 41,7 Mb
Release : 2009-10-16
Category : Science
ISBN : 9783540922292

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Quantal Density Functional Theory II by Viraht Sahni Pdf

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.

Author : Viraht Sahni
Publisher : Springer
Page : 413 pages
File Size : 51,9 Mb
Release : 2016-08-12
Category : Science
ISBN : 9783662498422

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Quantal Density Functional Theory by Viraht Sahni Pdf

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.

Author : Viraht Sahni
Publisher : Springer Nature
Page : 415 pages
File Size : 55,5 Mb
Release : 2022-07-08
Category : Science
ISBN : 9783030974091

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Schrödinger Theory of Electrons: Complementary Perspectives by Viraht Sahni Pdf

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.

Author : Tanmoy Chakraborty,Ramon Carbo-Dorca
Publisher : CRC Press
Page : 720 pages
File Size : 49,6 Mb
Release : 2018-06-19
Category : Science
ISBN : 9781351170956

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Theoretical and Quantum Chemistry at the Dawn of the 21st Century by Tanmoy Chakraborty,Ramon Carbo-Dorca Pdf

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.

Author : Peter W. Atkins,Ronald S. Friedman
Publisher : Oxford University Press
Page : 552 pages
File Size : 40,8 Mb
Release : 2011
Category : Science
ISBN : 9780199541423

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Molecular Quantum Mechanics by Peter W. Atkins,Ronald S. Friedman Pdf

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.

Author : Ángel S. Sanz,Salvador Miret-Artés
Publisher : Springer
Page : 345 pages
File Size : 43,8 Mb
Release : 2013-09-13
Category : Science
ISBN : 9783642179747

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A Trajectory Description of Quantum Processes. II. Applications by Ángel S. Sanz,Salvador Miret-Artés Pdf

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.

Author : Thomas F. George
Publisher : World Scientific
Page : 540 pages
File Size : 45,8 Mb
Release : 2011
Category : Science
ISBN : 9789814287180

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Computational Studies of New Materials II by Thomas F. George Pdf

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.

Author : Anonim
Publisher : Unknown
Page : 128 pages
File Size : 41,7 Mb
Release : 2024-07-02
Category : Electronic
ISBN : 9789814466820

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Computational Studies of New Materials II by Anonim Pdf

Author : A. Gonis,Nicholis Kioussis,Mikael Ciftan
Publisher : Springer Science & Business Media
Page : 413 pages
File Size : 47,8 Mb
Release : 2013-03-09
Category : Science
ISBN : 9781475737608

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Electron Correlations and Materials Properties 2 by A. Gonis,Nicholis Kioussis,Mikael Ciftan Pdf

This is the second in a series of "International Workshops on Electron Correlations and Materials Properties. " The aim of this series of workshops is to provide a periodic (triennial) and in-depth assessment of advances in the study and understanding of the effects that electron-electron interactions in solids have on the determination of measurable properties of materials. The workshop is structured to include exposure to experimental work, to phenomenology, and to ab initio theory. Since correlation effects are pervasive the workshop aims to concentrate on the identification of promising developing methodology, experimental and theoretical, addressing the most critical frontier issues of electron correlations on the properties of materials. This series of workshops is distinguished from other topical meetings and conferences in that it strongly promotes an interdisciplinary approach to the study of correlations, involving the fields of quantum chemistry, physics, and materials science. The First Workshop was held June 28-July 3, 1998, and a proceedings of the workshop was published by KluwerlPlenum. The Second Workshop was held June 24- 29,2001, and this volume contains the proceedings of that scientific meeting. Through the publications of proceedings, the workshop attempts to disseminate the information gathered during the discussions held at the Workshop to the wider scientific community, and to establish a record of advances in the field.

Author : Reiner M. Dreizler,Eberhard K.U. Gross
Publisher : Springer Science & Business Media
Page : 312 pages
File Size : 48,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9783642861055

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Density Functional Theory by Reiner M. Dreizler,Eberhard K.U. Gross Pdf

Density Functional Theory is a rapidly developing branch of many-particle physics that has found applications in atomic, molecular, solid-state and nuclear physics. This book describes the conceptual framework of density functional theory and discusses in detail the derivation of explicit functionals from first principles as well as their application to Coulomb systems. Both non-relativistic and relativistic systems are treated. The connection of density functional theory with other many-body methods is highlighted. The presentation is self-contained; the book is, thus, well suited for a graduate course on density functional theory.

Author : R.F. Nalewajski
Publisher : Springer
Page : 220 pages
File Size : 45,6 Mb
Release : 2014-03-12
Category : Science
ISBN : 3662148374

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Density Functional Theory II by R.F. Nalewajski Pdf

Author : Ágnes Szabados,Mihály Kállay,Péter G. Szalay
Publisher : Springer
Page : 266 pages
File Size : 55,7 Mb
Release : 2016-04-27
Category : Science
ISBN : 9783662498255

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Péter R. Surján by Ágnes Szabados,Mihály Kállay,Péter G. Szalay Pdf

In this Festschrift dedicated to the 60th birthday of Péter R. Surján, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

Author : Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques
Publisher : Springer
Page : 258 pages
File Size : 53,7 Mb
Release : 2008-01-11
Category : Science
ISBN : 9783540370727

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A Primer in Density Functional Theory by Carlos Fiolhais,Fernando Nogueira,Miguel A.L. Marques Pdf

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied to compute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the chemical and materials sciences. The present set of lectures, spanning the whole range from basic principles to relativistic and time-dependent extensions of the theory, is the ideal introduction for graduate students or nonspecialist researchers wishing to familiarize themselves with both the basic and most advanced techniques in this field.

Author : Anonim
Publisher : Academic Press
Page : 417 pages
File Size : 40,5 Mb
Release : 1998-10-27
Category : Science
ISBN : 9780080582580

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Advances in Density Functional Theory by Anonim Pdf

Quantum mechanics can describe the detailed structure and behavior of matter, from electrons, atoms, and molecules, to the whole universe. It is one of the fields of knowledge that yield extraordinary precessions, limited only by the computational resources available. Among these methods is density functional theory (DFT), which permits one to solve the equations of quantum mechanics more efficiently than with any related method.The present volume represents the most comprehensive summary currently available in density functional theory and its applications in chemistry from atomic physics to molecular dynamics. DFT is currently being used by more than fifty percent of computational chemists.

Author : Viraht Sahni
Publisher : Springer Science & Business Media
Page : 265 pages
File Size : 41,8 Mb
Release : 2013-03-14
Category : Science
ISBN : 9783662096246

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Quantal Density Functional Theory by Viraht Sahni Pdf

Density functional theory is an important and widely used tool in many-body physics that has found applications in atomic, molecular, solid-state and nuclear physics. It is used principally to determine the electronic structure of these complex systems. Sahni has developed a new approach, termed quantal density functional theory, which simplifies the process of solving the computational problem and at the same time, gives insight into the underlying quantum mechanics. Further, the book describes Schrödinger theory from the new perspective of fields and quantal sources. It also explains the physics underlying the functionals and functional derivatives of traditional DFT