Relativistic And Electron Correlation Effects In Molecules And Solids

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Relativistic and Electron Correlation Effects in Molecules and Solids

Author : G.L. Malli
Publisher : Springer Science & Business Media
ISBN 13 : 1489913408
Total Pages : 478 pages
Book Rating : 4.4/5 (899 download)

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Book Synopsis Relativistic and Electron Correlation Effects in Molecules and Solids by : G.L. Malli

Download or read book Relativistic and Electron Correlation Effects in Molecules and Solids written by G.L. Malli and published by Springer Science & Business Media. This book was released on 2013-11-21 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecules and Solids", co-sponsored by Simon Fraser University (SFU) and the Natural Sciences and Engineering Research Council of Canada (NSERC) was held Aug 10- 21, 1992 at the University of British Columbia (UBC), Vancouver, Canada. A total of 90 lecturers and students with backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In my proposal submitted to NATO for financial support for this ASI, I pointed out that a NATO ASI on the effects of relativity in many-electron systems was held ten years ago, [See G.L. Malli, (ed) Relativistic Effects in Atoms, Molecules and Solids, Plenum Press, Vol B87, New York, 1983]. Moreover, at a NATO Advanced Research Workshop (ARW) on advanced methods for molecular electronic structure "an assessment of state-of the-art of Electron Correlation ... " was carried out [see C.E. Dykstra, (ed), Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, D. Reidel Publishin~ Company, Vol C133, Dordrecht, The Netherlands 1984]. However, during the last five years, it has become clear that the relativistic and electron correlation effects must be included in the theoretical treatment of many-electron molecules and solids of heavy elements (with Z > 70). Molecules and clusters containing heavy elements are of crucial importance in a number of areas of Chemistry and Physics such as nuclear fuels, catalysis, surface science, etc.

Relativistic and Electron Correlation Effects in Molecules and Solids

Author : Gulzari Malli
Publisher :
ISBN 13 : 9781489913418
Total Pages : 488 pages
Book Rating : 4.9/5 (134 download)

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Book Synopsis Relativistic and Electron Correlation Effects in Molecules and Solids by : Gulzari Malli

Download or read book Relativistic and Electron Correlation Effects in Molecules and Solids written by Gulzari Malli and published by . This book was released on 2014-09-01 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt:

The Effects of Relativity in Atoms, Molecules, and the Solid State

Author : Stephen Wilson
Publisher : Springer Science & Business Media
ISBN 13 : 1461537029
Total Pages : 341 pages
Book Rating : 4.4/5 (615 download)

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Book Synopsis The Effects of Relativity in Atoms, Molecules, and the Solid State by : Stephen Wilson

Download or read book The Effects of Relativity in Atoms, Molecules, and the Solid State written by Stephen Wilson and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 341 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a growing interest in the effects of relativity in atoms, molecules and solids. On the one hand, this can be seen as result of the growing awareness of the importance of relativity in describing the properties of heavy atoms and systems containing them. This has been fueled by the inadequacy of physical models which either neglect relativity or which treat it as a small perturbation. On the other hand, it is dependent upon the technological developments which have resulted in computers powerful enough to make calculations on heavy atoms and on systems containing heavy atoms meaningful. Vector processing and, more recently, parallel processing techniques are playing an increasingly vital role in rendering the algorithms which arise in relativistic studies tractable. This has been exemplified in atomic structure theory, where the dominant role of the central nuclear charge simplifies the problem enough to permit some prediction to be made with high precision, especially for the highly ionized atoms of importance in plasma physics and in laser confinement studies. Today's sophisticated physical models of the atom derived from quantum electrodynamics would be intractable without recourse to modern computational machinery. Relativistic atomic structure calculations have a history dating from the early attempts of Swirles in the mid 1930's but continue to provide one of the primary test beds of modern theoretical physics.

Relativistic Effects in Atoms, Molecules, and Solids

Author : G.L. Malli
Publisher : Springer Science & Business Media
ISBN 13 : 1461335965
Total Pages : 539 pages
Book Rating : 4.4/5 (613 download)

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Book Synopsis Relativistic Effects in Atoms, Molecules, and Solids by : G.L. Malli

Download or read book Relativistic Effects in Atoms, Molecules, and Solids written by G.L. Malli and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 539 pages. Available in PDF, EPUB and Kindle. Book excerpt: The NATO Advanced Study Institute (ASI) on "Relativistic Effects in Atoms, Molecules and Solids" cosponsored by Simon Fraser University (SFU) and Natural Sciences and Engineering Research Council of Canada (NSERC) was held at the University of British Columbia (UBC) , Van couver, Canada from August 10th until August 21st, 1981. A total of 77 lecturers and students with diverse backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In the proposal submitted to NATO for financial support for this ASI, it was suggested that recent impressive experimental developments coupled with the availability of sophisticated computer technology for detailed investigation of the relativistic structure of atoms, molecules and solids would provide an excellent testing ground for the validity and accuracy of the theoretical treatment of the rela tivistic many-electron systems involving medium and heavy atoms. Such systems are also of interest to the current energy crisis because of their usage for photovoltaic devices, nuclear fuels (UF6), fusion lasers (Xe*2)' catalysts for solar energy conversion, etc.

Electron Correlation in Molecules and Condensed Phases

Author : Norman H. March
Publisher : Springer Science & Business Media
ISBN 13 : 148991370X
Total Pages : 404 pages
Book Rating : 4.4/5 (899 download)

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Book Synopsis Electron Correlation in Molecules and Condensed Phases by : Norman H. March

Download or read book Electron Correlation in Molecules and Condensed Phases written by Norman H. March and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book had its origins in lectures presented at EPFL, Lausanne, during two separate visits (the most recent being to IRRMA). The author is most grateful to Professors A. Baldereschi, R. Car, and A. Quattropani for making these visits possible, and for the splendidly stimulating environment provided. Professors S. Baroni and R. Resta also influenced considerably the presentation of material by constructive help and comments. Most importantly, Chapters 4 and 5 were originally prepared for a review article by Professor G. Senatore, then at Pavia and now in Trieste, and myself for Reviews of Modem Physics (1994). In the 'course of this collaboration, he has taught me a great deal, especially about quantum Monte Carlo procedures, and Chapter 5 is based directly on this review article. Also in Chapter 4, my original draft on Gutzwiller's method has been transformed by his deeper understanding; again this is reflected directly in Chapter 4; especially in the earlier sections. In addition to the above background, it is relevant here to point out that, as a backcloth for the present, largely "state of the art," account, there are two highly relevant earlier books: The Many-body Problem in Quantum Mechanics with W.

Relativistic Electronic Structure Theory

Author :
Publisher : Elsevier
ISBN 13 : 9780080540474
Total Pages : 804 pages
Book Rating : 4.5/5 (44 download)

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Book Synopsis Relativistic Electronic Structure Theory by :

Download or read book Relativistic Electronic Structure Theory written by and published by Elsevier. This book was released on 2004-03-05 with total page 804 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory - Many leaders from the field of theoretical chemistry have contributed to the TCC series - Will no doubt become a standard text for scientists in this field.

Relativistic Theory of Atoms and Molecules III

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 3642518850
Total Pages : 362 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules III by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules III written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understanding the properties of heavier atoms and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the only available bibliography on related calculations. In Volume III, 3792 new references covering 1993-1999 are added to the database. The material is characterized by an analysis of the respective papers. The volume gives the user a comprehensive bibliography on relativistic atomic and molecular calculations, including studies on the Dirac equation and related solid-state work.

Electron Correlations in Molecules and Solids

Author : Peter Fulde
Publisher :
ISBN 13 : 9783642974786
Total Pages : 444 pages
Book Rating : 4.9/5 (747 download)

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Book Synopsis Electron Correlations in Molecules and Solids by : Peter Fulde

Download or read book Electron Correlations in Molecules and Solids written by Peter Fulde and published by . This book was released on 1993-06-25 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum chemistry and solid-state theory are two important related fields of research that have grown up with almost no cross communication. This book bridges the gap between the two. In the first half, new concepts for treating weak and strong correlations are developed, and standard quantum-chemical methods, as well as density functional, Green's function, functional integral, and Monte Carlo methods are discussed. The second half discusses applications of the theory to molecules, semiconductors, homogeneous metallic systems, transition metals, and strongly correlated systems such as heavy-fermion systems and the new high-Tc superconducting materials.

Electron Correlations In The Solid State

Author : Norman H March
Publisher : World Scientific Publishing Company
ISBN 13 : 1911298941
Total Pages : 452 pages
Book Rating : 4.9/5 (112 download)

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Book Synopsis Electron Correlations In The Solid State by : Norman H March

Download or read book Electron Correlations In The Solid State written by Norman H March and published by World Scientific Publishing Company. This book was released on 1999-12-13 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: This invaluable book deals with the many-electron theory of the solid state. Mastery of the material in it will equip the reader for research in areas such as high-temperature superconductors and the fractional quantum Hall effect. The whole book has been designed to provide the diligent reader with a wide variety of approaches to many-electron theory.The level of the book is suitable for research workers and higher-degree students in a number of disciplines, embracing theoretical physics, materials science and solid-state chemistry. It should be useful not only to theorists in these areas but also to experimental scientists who desire to orient their programmes to address outstanding questions raised by many-body theory.

Excited States in Quantum Chemistry

Author : Cleanthes A. Nicolaides
Publisher : Springer Science & Business Media
ISBN 13 : 940099902X
Total Pages : 572 pages
Book Rating : 4.4/5 (9 download)

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Book Synopsis Excited States in Quantum Chemistry by : Cleanthes A. Nicolaides

Download or read book Excited States in Quantum Chemistry written by Cleanthes A. Nicolaides and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt: It is undoubtedly true that much of the progress in the quant~m theory of matter is due to the remarkable success of the independent particle model (IPM)--especially in describing ground states. However, the accurate experimental results of the last 10 years or so, on a variety of spectroscopic phenomena and chemical processes which involve the Excited State, and the related failure of the IPM to reproduce accurately--in many cases, even qualitatively--the observed data, have sent to theorists a clear message: There is need to create and/or apply general and useful approaches to the many-electron problem of the excited state which go beyond the IPM, treat electron correlation and relativity and explain or predict all relevant physical or chemical information with consistent accuracy. This book contains articles devoted mainly to some of the most important new developments in Quantum Chemistry concerning the theoretical foundations and the computational implementation of many-body approaches to the quantitative and detailed under standing of the electronic excited states of atoms, molecules and solids. Furthermore, it contains experimental and pheno menological articles on Photoelectron and Auger spectroscopy, Lifetime measurements and Organic Photochemistry. In combination or individually, these articles constitute a good description of some current theoretical and experimental work on the electronic structure and spectroscopy of atoms, molecules, polymers, surfaces, metal oxides and amorphous solids.

Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0128030615
Total Pages : 440 pages
Book Rating : 4.1/5 (28 download)

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Book Synopsis Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry by :

Download or read book Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry written by and published by Academic Press. This book was released on 2016-01-28 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology Features detailed reviews written by leading international researchers The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.

Relativistic Effects in Atoms, Molecules, and Solids

Author : G L Malli
Publisher :
ISBN 13 : 9781461335979
Total Pages : 556 pages
Book Rating : 4.3/5 (359 download)

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Book Synopsis Relativistic Effects in Atoms, Molecules, and Solids by : G L Malli

Download or read book Relativistic Effects in Atoms, Molecules, and Solids written by G L Malli and published by . This book was released on 1983-04-01 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Electron Correlations in Solids, Molecules, and Atoms

Author : Jozef T. Devreese
Publisher : Springer
ISBN 13 : 9781461334996
Total Pages : 435 pages
Book Rating : 4.3/5 (349 download)

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Book Synopsis Electron Correlations in Solids, Molecules, and Atoms by : Jozef T. Devreese

Download or read book Electron Correlations in Solids, Molecules, and Atoms written by Jozef T. Devreese and published by Springer. This book was released on 2011-10-03 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: From July 20 till 31, 1981, the Advanced Study Institute on "Electron Correlations in Solids, Molecules and Atoms", sponsored by NATO, was held at the University of Antwerpen (U.I.A.), in the Conference Center Corsendonk. In the last few years, the problem of many-electron correlations has gained renewed attention, due to recent experimental and theoretic al developments. From the theoretical point of view, more sophisticated treatments of the homogeneous electron gas model evolved, including dynamical aspects of the electron correlation in the dielectric response. Furthermore, the homogeneous electron gas, which served as a model for simple metals, was extended to include spin- and charge-density waves and phasons. The concept of elementary excitations too was introduced not only in perfectly ordered metallic crystals, but also in magnetic alloys, in liquid metals and alloys, in semiconductors, and even in molecules and atoms. Fairly accurate quantitative calculations of these effects recently became possible, ranging from plasmon frequencies in atoms, over dielectric response of semiconduc tors and resistivity in magnetic alloys to electron-hole liquids and their phase separation. The recent technological evolution allowed for more accurate measurements in previously unaccessible domains, e.g. X-ray scatter ing and fast electron energy loss at large wavevector. Moreover, these new developments opened new perspectives in physics, accompany ing or even introducing the new concepts which also evolved in the theory.

The Chemistry of Superheavy Elements

Author : Matthias Schädel
Publisher : Springer Science & Business Media
ISBN 13 : 3642374662
Total Pages : 521 pages
Book Rating : 4.6/5 (423 download)

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Book Synopsis The Chemistry of Superheavy Elements by : Matthias Schädel

Download or read book The Chemistry of Superheavy Elements written by Matthias Schädel and published by Springer Science & Business Media. This book was released on 2013-11-30 with total page 521 pages. Available in PDF, EPUB and Kindle. Book excerpt: The second edition of "The Chemistry of the Superheavy Elements" provides a complete coverage of the chemistry of a series of elements beginning with atomic number 104 – the transactinides or superheavy elements – including their nuclear properties and production in nuclear reactions at heavy-ion accelerators. The contributors to this work include many renowned scientists who, during the last decades, have made vast contributions towards understanding the physics and chemistry of these elusive elements, both experimentally and theoretically. The main emphasis here is on demonstrating the fascinating studies involved in probing the architecture of the Periodic Table at its uppermost end, where relativistic effects drastically influence chemical properties. All known chemical properties of these elements are described together with the experimental techniques applied to study these short-lived man-made elements one atom-at-a-time. The status of theoretical chemistry and of empirical models is presented as well as aspects of nuclear physics. In addition, one chapter outlines the meanderings in this field from a historical perspective and the search for superheavy elements in Nature.

Advances in Quantum Chemistry

Author :
Publisher : Academic Press
ISBN 13 : 0080582532
Total Pages : 392 pages
Book Rating : 4.0/5 (85 download)

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Book Synopsis Advances in Quantum Chemistry by :

Download or read book Advances in Quantum Chemistry written by and published by Academic Press. This book was released on 1997-03-20 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics,chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, this quality serial provides a single vehicle for following progress in this interdisciplinary area. "Volume 28 collects papers written in honor of Geerd H.F. Diercksen. Diercksen is a pioneer in the field of quantum mechanics whose research includes studies of the structure and stability of hydrogen-bonded and Van der Waals dimers and small clusters, thevibrational and rotational spectra of diatomic and triatomic molecules, on static electric properties in solutions and of molecules absorbed on surfaces. His results are essential in molecular and atomic physics, in astrophysics, and in biochemistry.

Isaiah Shavitt

Author : Ron Shepard
Publisher : Springer
ISBN 13 : 3662481480
Total Pages : 359 pages
Book Rating : 4.6/5 (624 download)

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Book Synopsis Isaiah Shavitt by : Ron Shepard

Download or read book Isaiah Shavitt written by Ron Shepard and published by Springer. This book was released on 2015-10-15 with total page 359 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , 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.

Relativistic Theory of Atoms and Molecules II

Author : Pekka Pyykkö
Publisher : Springer Science & Business Media
ISBN 13 : 364251488X
Total Pages : 486 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Relativistic Theory of Atoms and Molecules II by : Pekka Pyykkö

Download or read book Relativistic Theory of Atoms and Molecules II written by Pekka Pyykkö and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 486 pages. Available in PDF, EPUB and Kindle. Book excerpt: Relativistic effects are of major importance for understan- ding the properties of heavier atoms and molecules. This book is still the only comprehensive bibliography on related calculations. The material is organized by subject into ta- bles containing a concise characterization. Together with Volume I (Lecture Notes in Chemistry Vol. 41, ISBN 3-540-17167-3) the literature until 1992 is now covered and 6577 references, with titles, are given in the two books. The book will provide aconvenient reference for theoretical chemists and atomic and molecular physicists interested in the properties of heavier elements. Contents: Introduction - One-particle problems - Quantum electrodynamical effects - Multielectron atoms: methods - Multielectron atoms: results - Symmetry - Molecular calcula- tions - Solid-state theory - Relativistic effects and heavy- element chemistry - Corrections to Volume I - Some comments on notations and terminology - List of acronyms and symbols - Bibliography.