Computational Methods For Large Molecules And Localized States In Solids

Author : F. Herman
Publisher : Springer Science & Business Media
Page : 387 pages
File Size : 46,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781468420135

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Computational Methods for Large Molecules and Localized States in Solids by F. Herman Pdf

During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de vised to deal with progressively more complex molecular and local ized electronic state problems.

Author : F HERMAN (ED.)
Publisher : Unknown
Page : 0 pages
File Size : 54,7 Mb
Release : 1973
Category : Energy levels (Quantum mechanics)
ISBN : OCLC:250992718

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Computational Methods for Large Molecules and Localized States in Solids by F HERMAN (ED.) Pdf

Author : Anonim
Publisher : Unknown
Page : 0 pages
File Size : 46,6 Mb
Release : 1973
Category : Electronic
ISBN : OCLC:1414942992

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Computational Methods for Large Molecules and Localized States in Solids by Anonim Pdf

Author : Anonim
Publisher : Academic Press
Page : 403 pages
File Size : 46,9 Mb
Release : 1980-09-01
Category : Technology & Engineering
ISBN : 0080864996

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Solid State Physics by Anonim Pdf

Solid State Physics

Author : N. Hannay
Publisher : Springer Science & Business Media
Page : 550 pages
File Size : 40,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781468426618

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The Chemical Structure of Solids by N. Hannay Pdf

Author : Joachim Bargon
Publisher : Springer Science & Business Media
Page : 337 pages
File Size : 42,5 Mb
Release : 2013-03-09
Category : Science
ISBN : 9781468437287

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Computational Methods in Chemistry by Joachim Bargon Pdf

The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.

Author : Myron W Evans,Ahmed Hasanein
Publisher : World Scientific
Page : 255 pages
File Size : 45,6 Mb
Release : 1996-07-04
Category : Science
ISBN : 9789814499187

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Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry by Myron W Evans,Ahmed Hasanein Pdf

This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy.Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO,Xα; and ab initio methods.This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest.The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines.

Author : Otfried Madelung
Publisher : Springer Science & Business Media
Page : 508 pages
File Size : 51,5 Mb
Release : 1996
Category : Science
ISBN : 354060443X

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Introduction to Solid-State Theory by Otfried Madelung Pdf

This textbook for graduate students of physics and materials science also provides the theoretical background needed by physicists carrying out research in pure solid-state physics and its applications to electrical engineering.

Author : D.E. Ellis
Publisher : Springer Science & Business Media
Page : 321 pages
File Size : 41,6 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401104876

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Density Functional Theory of Molecules, Clusters, and Solids by D.E. Ellis Pdf

Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.

Author : Ming-Fu Li
Publisher : World Scientific
Page : 588 pages
File Size : 55,5 Mb
Release : 1995-02-28
Category : Science
ISBN : 9789814502566

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Modern Semiconductor Quantum Physics by Ming-Fu Li Pdf

Modern Semiconductor Quantum Physics has the following constituents: (1) energy band theory: pseudopotential method (empirical and ab initio); density functional theory; quasi-particles; LCAO method; k.p method; spin-orbit splitting; effect mass and Luttinger parameters; strain effects and deformation potentials; temperature effects. (2) Optical properties: absorption and exciton effect; modulation spectroscopy; photo luminescence and photo luminescence excitation; Raman scattering and polaritons; photoionization. (3) Defects and Impurities: effective mass theory and shallow impurity states; deep state cluster method, super cell method,Green's function method; carrier recombination kinetics; trapping transient measurements; electron spin resonance; electron lattice interaction and lattice relaxation effects; multi-phonon nonradiative recombination; negative U center, DX center and EL2 Defects. (4) Semiconductor surfaces: two dimensional periodicity and surface reconstruction; surface electronic states; photo-electron spectroscopy; LEED, STM and other experimental methods. (5) Low-dimensional structures: Heterojunctions, quantum wells; superlattices, quantum-confined Stark effect and Wannier-Stark ladder effects; resonant tunneling, quantum Hall effect, quantum wires and quantum dots. This book can be used as an advanced textbook on semiconductor physics for graduate students in physics and electrical engineering departments. It is also useful as a research reference for solid state scientists and semiconductor device engineers. Contents:The Energy Band Theory of a Perfect CrystalOptical Properties of SemiconductorsElectronic States at Defects and ImpuritiesSemiconductor SurfacesLow-Dimensional Semiconductor StructuresAppendices Readership: Condensed matter physicists, solid-state chemists, materials scientists, engineers and electronic engineers. keywords:Semiconductor;Physics;Quantum;Energy Bands;Optical Properties;Defects;Surfaces;Low Dimensional Semiconductors

Author : R N Dixon,C Thomson
Publisher : Royal Society of Chemistry
Page : 224 pages
File Size : 51,5 Mb
Release : 2007-10-31
Category : Science
ISBN : 9781847557131

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Theoretical Chemistry by R N Dixon,C Thomson Pdf

Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.

Author : Joachim Bargon
Publisher : Springer Science & Business Media
Page : 367 pages
File Size : 44,7 Mb
Release : 2013-03-09
Category : Science
ISBN : 9781468448474

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Methods and Materials in Microelectronic Technology by Joachim Bargon Pdf

The papers collected in this volume were presented at the International Symposium on Methods and Materials in Microelectronic Technology. This symposium was sponsored by IBM Germany, and it was held September 29 - October 1, 1982, in Bad Neuenahr, West Germany. The progress of semiconductor and microelectronic technology has become so rapid and the field so sophisticated that it is imperative to exchange the latest insight gained as frequently as it can be accomplished. In addition, it is peculiar for this field that the bulk of the investigations are carried out at industrial research and development laboratories, which makes some of the results less readily accessible. Because of these circumstances, the academic community, which among other things, is supposed to communicate the prog ress in this field to students of different disciplines, finds it rather difficult to stay properly informed. It was the intent of this IBM sponsored symposium to bring together key scientists from academic institutions, primarily from Europe, with principal investigators of the industrial scene. Accordingly, this symposium exposed technologists to scientists and vice versa. Scientific advances often lead directly to technological innovations. In turn, new technologies are often arrived at empirically and, because of that, are initially poorly understood. Scientific inquiry then attempts to probe these processes and phenomena in order to achieve a better understanding. Thus science and technology are intricately interconnected, and it is important that technical exchange between technolo gists and scientists is facilitated, since the problems are typically interdiscipli nary in nature.

Author : Frederick Seitz
Publisher : Academic Press
Page : 322 pages
File Size : 48,8 Mb
Release : 1976
Category : Science
ISBN : 9780126077315

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Solid State Physics by Frederick Seitz Pdf

Solid State Physics V31.

Author : N. Hannay
Publisher : Springer Science & Business Media
Page : 501 pages
File Size : 47,8 Mb
Release : 2012-12-06
Category : Science
ISBN : 9781461343134

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Treatise on Solid State Chemistry by N. Hannay Pdf

The last quarter-century has been marked by the extremely rapid growth of the solid-state sciences. They include what is now the largest subfield of physics, and the materials engineering sciences have likewise flourished. And, playing an active role throughout this vast area of science and engineer ing have been very large numbers of chemists. Yet, even though the role of chemistry in the solid-state sciences has been a vital one and the solid-state sciences have, in turn, made enormous contributions to chemical thought, solid-state chemistry has not been recognized by the general body of chemists as a major subfield of chemistry. Solid-state chemistry is not even well defined as to content. Some, for example, would have it include only the quantum chemistry of solids and would reject thermodynamics and phase equilibria; this is nonsense. Solid-state chemistry has many facets, and one of the purposes of this Treatise is to help define the field. Perhaps the most general characteristic of solid-state chemistry, and one which helps differentiate it from solid-state physics, is its focus on the chemical composition and atomic configuration of real solids and on the relationship of composition and structure to the chemical and physical properties of the solid. Real solids are usually extremely complex and exhibit almost infinite variety in their compositional and structural features.

Author : Melvin Robin
Publisher : Elsevier
Page : 391 pages
File Size : 53,8 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323152594

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Higher Excited States of Polyatomic Molecules by Melvin Robin Pdf

Higher Excited States of Polyatomic Molecules, Volume I focuses on the spectra in the vacuum-ultraviolet region between 50,000 and 100,000 cm-1. This book explores the higher excitations in molecules beyond 50,000 cm-1. Organized into three chapters, this volume starts with an overview of the excited-state properties of a molecule and the excited-state ionization potential. This book then proceeds with a discussion of the original classification of the properties as well as the types of excitations observed in the vacuum-ultraviolet. Other chapters discuss photoelectron spectroscopy, which is an independent, self-sustaining branch of molecular spectroscopy. This text examines as well the distinction between valence shell and Rydberg excitations. The final chapter deals with several topics, including the saturated molecules that are classified as having all valence electrons, the alkene absorption spectra, and the spectroscopic data on boron compounds. Analytical chemists, photochemists, molecular spectroscopists, and researchers will find this book extremely useful.