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Author: Viraht Sahni
Publisher: Springer Science & Business Media
ISBN: 3540922296
Category : Science
Languages : en
Pages : 426
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Book Description
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 Science & Business Media
ISBN: 3540922296
Category : Science
Languages : en
Pages : 426
Get Book Here
Book Description
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 Nature
ISBN: 303097409X
Category : Science
Languages : en
Pages : 415
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Book Description
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: Viraht Sahni
Publisher: Springer Science & Business Media
ISBN: 9783540408840
Category : Computers
Languages : en
Pages : 284
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Book Description
Quantal density functional theory (Q-DFT) is a new local effective potential energy theory of the electronic structure of matter. It is a description in terms of classical fields that pervade all space, and their quantal sources. The fields, which are explicitly defined, are separately representative of the many-body electron correlations present in such a description, namely, those due to the Pauli exclusion principle, Coulomb repulsion, correlation-kinetic, and correlation-current-density effects. The book further 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.
Author: Tanmoy Chakraborty
Publisher: CRC Press
ISBN: 1351170945
Category : Science
Languages : en
Pages : 635
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Book Description
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
Publisher: Oxford University Press
ISBN: 0199541426
Category : Science
Languages : en
Pages : 552
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Book Description
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
Publisher: Springer
ISBN: 3642179746
Category : Science
Languages : en
Pages : 345
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Book Description
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
ISBN: 9814287180
Category : Science
Languages : en
Pages : 540
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Book Description
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: A. Gonis
Publisher: Springer Science & Business Media
ISBN: 1475737602
Category : Science
Languages : en
Pages : 413
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Book Description
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: Ágnes Szabados
Publisher: Springer
ISBN: 3662498251
Category : Science
Languages : en
Pages : 259
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Book Description
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: Pratim Kumar Chattaraj
Publisher: John Wiley & Sons
ISBN: 1394217625
Category : Science
Languages : en
Pages : 613
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Book Description
Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
