Density Matrices And Density Functionals

Author : R.M. Erdahl,Vedene H. Smith Jr.
Publisher : Springer Science & Business Media
Page : 718 pages
File Size : 54,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400938557

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Density Matrices and Density Functionals by R.M. Erdahl,Vedene H. Smith Jr. Pdf

THE COLEMAN SYMPOSIUM This collection of papers is dedicated to Albert John Coleman for his enthusiastic devotion to teaching and research and his many scientific accomplishments. John was born in Toronto on May 20, 1918 and 21 years later graduated from the University of Toronto in mathematics. Along the way he teamed up with Irving Kaplansky and Nathan Mendelson to win the first William Lowell Putnam Mathematical Competition in 1938. He earned his M.A. at Princeton in 1942 and then his Ph.D. at Toronto in 1943 in relativistic quantum mechanics under the direction of Leopold Infeld. During this period he was secretary of the Student Christian Movement in Toronto. Later, in 1945, he became traveling secretary of the World's Student Christian Federation in Geneva and in this capacity visited some 100 universities in 20 countries in the next four years. He spent the 50's as a member of the faculty at the University of Toronto and for 20 years, starting in 1960, he served as Dupuis Professor of Mathematics and Head of the Department at Queen's University. Since 1983 he has been Professor Emeritus at Queen's.

Author : R.M. Erdahl,Vedene H. Smith Jr.
Publisher : Springer
Page : 722 pages
File Size : 40,6 Mb
Release : 1987-04-30
Category : Science
ISBN : 9027724776

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Density Matrices and Density Functionals by R.M. Erdahl,Vedene H. Smith Jr. Pdf

THE COLEMAN SYMPOSIUM This collection of papers is dedicated to Albert John Coleman for his enthusiastic devotion to teaching and research and his many scientific accomplishments. John was born in Toronto on May 20, 1918 and 21 years later graduated from the University of Toronto in mathematics. Along the way he teamed up with Irving Kaplansky and Nathan Mendelson to win the first William Lowell Putnam Mathematical Competition in 1938. He earned his M.A. at Princeton in 1942 and then his Ph.D. at Toronto in 1943 in relativistic quantum mechanics under the direction of Leopold Infeld. During this period he was secretary of the Student Christian Movement in Toronto. Later, in 1945, he became traveling secretary of the World's Student Christian Federation in Geneva and in this capacity visited some 100 universities in 20 countries in the next four years. He spent the 50's as a member of the faculty at the University of Toronto and for 20 years, starting in 1960, he served as Dupuis Professor of Mathematics and Head of the Department at Queen's University. Since 1983 he has been Professor Emeritus at Queen's.

Author : N.I. Gidopoulos,Stephen Wilson
Publisher : Springer Science & Business Media
Page : 233 pages
File Size : 52,6 Mb
Release : 2013-03-09
Category : Science
ISBN : 9789401704090

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The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State by N.I. Gidopoulos,Stephen Wilson Pdf

This volume records the proceedings of a Forum on The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State held at the Coseners' House, Abingdon-on-Thames, Oxon. over the period 31st May - 2nd June, 2002. The forum consisted of 26 oral and poster presentations followed by a discussion structure around questions and comments submitted by the participants (and others who had expressed an interest) in advance of the meeting. Quantum mechanics provides a theoretical foundation for our under standing of the structure and properties of atoms, molecules and the solid state in terms their component particles, electrons and nuclei. (Rel ativistic quantum mechanics is required for molecular systems contain ing heavy atoms.) However, the solution of the equations of quantum mechanics yields a function, a wave function, which depends on the co ordinates, both space and spin, of all of the particles in the system. This functions contains much more information than is required to yield the energy or other property.

Author : Robert Erdahl
Publisher : Unknown
Page : 0 pages
File Size : 54,6 Mb
Release : 1987
Category : Electronic
ISBN : OCLC:246547705

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Density Matrices and Density Functionals by Robert Erdahl Pdf

Author : Jerzy Cioslowski
Publisher : Springer Science & Business Media
Page : 311 pages
File Size : 44,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461542117

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Many-Electron Densities and Reduced Density Matrices by Jerzy Cioslowski Pdf

Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry.

Author : C. Amador
Publisher : Springer
Page : 316 pages
File Size : 55,8 Mb
Release : 1983-09
Category : Science
ISBN : UCAL:B4509771

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Density Functional Theory by C. Amador Pdf

Based on the International Workshop on Electronic Density Functionals, Mexico City.

Author : Reiner M. Dreizler,Eberhard K.U. Gross
Publisher : Springer Science & Business Media
Page : 312 pages
File Size : 52,6 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 : Reiner M. Dreizler,João da Providência
Publisher : Springer Science & Business Media
Page : 530 pages
File Size : 47,6 Mb
Release : 2013-11-11
Category : Science
ISBN : 9781475708189

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Density Functional Methods In Physics by Reiner M. Dreizler,João da Providência Pdf

Author : David A. Mazziotti
Publisher : John Wiley & Sons
Page : 300 pages
File Size : 41,9 Mb
Release : 2007-04-06
Category : Science
ISBN : 9780470106594

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Reduced-Density-Matrix Mechanics by David A. Mazziotti Pdf

An up-to-date account of this cutting-edge research in a consistent and understandable framework, of special interest to experts in other areas of electronic structure and/or quantum many-body theory. It will serve equally well as a self-contained guide to learning about reduced density matrices either through self-study or in a classroom as well as an invaluable resource for understanding the critical advancements in the field.

Author : Eugene S. Kryachko,Eduardo V. Ludeña
Publisher : Springer Science & Business Media
Page : 862 pages
File Size : 53,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789400919709

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Energy Density Functional Theory of Many-Electron Systems by Eugene S. Kryachko,Eduardo V. Ludeña Pdf

Author : Anonim
Publisher : Springer Science & Business Media
Page : 205 pages
File Size : 41,5 Mb
Release : 2012-12-06
Category : Technology & Engineering
ISBN : 9783322976208

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The Fundamentals of Density Functional Theory by Anonim Pdf

Density functional methods form the basis of a diversified and very active area of present days computational atomic, molecular, solid state and even nuclear physics. A large number of computational physicists use these meth ods merely as a recipe, not reflecting too much upon their logical basis. One also observes, despite of their tremendeous success, a certain reservation in their acceptance on the part of the more theoretically oriented researchers in the above mentioned fields. On the other hand, in the seventies (Thomas Fermi theory) and in the eighties (Hohenberg-Kohn theory), density func tional concepts became subjects of mathematical physics. In 1994 a number of activities took place to celebrate the thirtieth an niversary of Hohenberg-Kohn-Sham theory. I took this an occassion to give lectures on density functional theory to senior students and postgraduates in the winter term of 1994, particularly focusing on the logical basis of the the ory. Preparing these lectures, the impression grew that, although there is a wealth of monographs and reviews in the literature devoted to density func tional theory, the focus is nearly always placed upon extending the practical applications of the theory and on the development of improved approxima tions. The logical foundadion of the theory is found somewhat scattered in the existing literature, and is not always satisfactorily presented. This situation led to the idea to prepare a printed version of the lecture notes, which resulted in the present text.

Author : Jerzy Cioslowski
Publisher : Springer Science & Business Media
Page : 320 pages
File Size : 55,9 Mb
Release : 2000-09-30
Category : Science
ISBN : 0306464543

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Many-Electron Densities and Reduced Density Matrices by Jerzy Cioslowski Pdf

Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a new concept or approach to generate a lot of initial interest, only to enter a quiet period of years or decades and then suddenly reemerge as the focus of new exciting investigations. This is certainly the case of the reduced density matrices (a k a N-matrices or RDMs), whose promise of a great simplification of quantum-chemical approaches faded away when the prospects of formulating the auxil iary yet essential N-representability conditions turned quite bleak. How ever, even during the period that followed this initial disappointment, the 2-matrices and their one-particle counterparts have been ubiquitous in the formalisms of modern electronic structure theory, entering the correlated-level expressions for the first-order response properties, giv ing rise to natural spinorbitals employed in the configuration interaction method and in rigorous analysis of electronic wavefunctions, and al lowing direct calculations of ionization potentials through the extended Koopmans'theorem. The recent research of Nakatsuji, Valdemoro, and Mazziotti her alds a renaissance of the concept of RDlvls that promotes them from the role of interpretive tools and auxiliary quantities to that of central variables of new electron correlation formalisms. Thanks to the economy of information offered by RDMs, these formalisms surpass the conven tional approaches in conciseness and elegance of formulation. As such, they hold the promise of opening an entirely new chapter of quantum chemistry.

Author : A.J. Coleman,V.I. Yukalov
Publisher : Springer Science & Business Media
Page : 300 pages
File Size : 49,6 Mb
Release : 2000-04-14
Category : Science
ISBN : 354067148X

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Reduced Density Matrices by A.J. Coleman,V.I. Yukalov Pdf

The authors demonstrate that the essential information about order in, and energy levels of physical systems is encapsulated in the second order reduced density matrix. They have discovered an algorithm to obtain a reasonable accurate expression for the 2-matrix of an N-particle state to make nearly all properties of matter which are of interest to chemists and physicists accessible.

Author : R.F. Nalewajski
Publisher : Springer
Page : 264 pages
File Size : 45,9 Mb
Release : 1996-08-16
Category : Science
ISBN : STANFORD:36105019207658

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Density Functional Theory I by R.F. Nalewajski Pdf

Author : Robert G. Parr,Yang Weitao
Publisher : Oxford University Press
Page : 344 pages
File Size : 53,9 Mb
Release : 1994-05-26
Category : Science
ISBN : 9780195357738

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Density-Functional Theory of Atoms and Molecules by Robert G. Parr,Yang Weitao Pdf

This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.