Theory of the Inhomogeneous Electron Gas
Theory of the Inhomogeneous Electron Gas

Author: Stig Lundqvist

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 405

ISBN-13: 1489904158

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The theory of the inhomogeneous electron gas had its origin in the Thomas Fermi statistical theory, which is discussed in the first chapter of this book. This already leads to significant physical results for the binding energies of atomic ions, though because it leaves out shell structure the results of such a theory cannot reflect the richness of the Periodic Table. Therefore, for a long time, the earlier method proposed by Hartree, in which each electron is assigned its own personal wave function and energy, dominated atomic theory. The extension of the Hartree theory by Fock, to include exchange, had its parallel in the density description when Dirac showed how to incorporate exchange in the Thomas-Fermi theory. Considerably later, in 1951, Slater, in an important paper, showed how a result similar to but not identical with that of Dirac followed as a simplification of the Hartree-Fock method. It was Gombas and other workers who recognized that one could also incorporate electron correlation consistently into the Thomas-Fermi-Dirac theory by using uniform electron gas relations locally, and progress had been made along all these avenues by the 1950s.

Computational Electronics
Computational Electronics

Author: Dragica Vasileska

Publisher: CRC Press

Published: 2017-12-19

Total Pages: 866

ISBN-13: 1351834886

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Starting with the simplest semiclassical approaches and ending with the description of complex fully quantum-mechanical methods for quantum transport analysis of state-of-the-art devices, Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation provides a comprehensive overview of the essential techniques and methods for effectively analyzing transport in semiconductor devices. With the transistor reaching its limits and new device designs and paradigms of operation being explored, this timely resource delivers the simulation methods needed to properly model state-of-the-art nanoscale devices. The first part examines semiclassical transport methods, including drift-diffusion, hydrodynamic, and Monte Carlo methods for solving the Boltzmann transport equation. Details regarding numerical implementation and sample codes are provided as templates for sophisticated simulation software. The second part introduces the density gradient method, quantum hydrodynamics, and the concept of effective potentials used to account for quantum-mechanical space quantization effects in particle-based simulators. Highlighting the need for quantum transport approaches, it describes various quantum effects that appear in current and future devices being mass-produced or fabricated as a proof of concept. In this context, it introduces the concept of effective potential used to approximately include quantum-mechanical space-quantization effects within the semiclassical particle-based device simulation scheme. Addressing the practical aspects of computational electronics, this authoritative resource concludes by addressing some of the open questions related to quantum transport not covered in most books. Complete with self-study problems and numerous examples throughout, this book supplies readers with the practical understanding required to create their own simulators.

Advanced Physics of Electron Transport in Semiconductors and Nanostructures
Advanced Physics of Electron Transport in Semiconductors and Nanostructures

Author: Massimo V. Fischetti

Publisher: Springer

Published: 2016-05-20

Total Pages: 481

ISBN-13: 3319011014

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This textbook is aimed at second-year graduate students in Physics, Electrical Engineering, or Materials Science. It presents a rigorous introduction to electronic transport in solids, especially at the nanometer scale.Understanding electronic transport in solids requires some basic knowledge of Hamiltonian Classical Mechanics, Quantum Mechanics, Condensed Matter Theory, and Statistical Mechanics. Hence, this book discusses those sub-topics which are required to deal with electronic transport in a single, self-contained course. This will be useful for students who intend to work in academia or the nano/ micro-electronics industry.Further topics covered include: the theory of energy bands in crystals, of second quantization and elementary excitations in solids, of the dielectric properties of semiconductors with an emphasis on dielectric screening and coupled interfacial modes, of electron scattering with phonons, plasmons, electrons and photons, of the derivation of transport equations in semiconductors and semiconductor nanostructures somewhat at the quantum level, but mainly at the semi-classical level. The text presents examples relevant to current research, thus not only about Si, but also about III-V compound semiconductors, nanowires, graphene and graphene nanoribbons. In particular, the text gives major emphasis to plane-wave methods applied to the electronic structure of solids, both DFT and empirical pseudopotentials, always paying attention to their effects on electronic transport and its numerical treatment. The core of the text is electronic transport, with ample discussions of the transport equations derived both in the quantum picture (the Liouville-von Neumann equation) and semi-classically (the Boltzmann transport equation, BTE). An advanced chapter, Chapter 18, is strictly related to the ‘tricky’ transition from the time-reversible Liouville-von Neumann equation to the time-irreversible Green’s functions, to the density-matrix formalism and, classically, to the Boltzmann transport equation. Finally, several methods for solving the BTE are also reviewed, including the method of moments, iterative methods, direct matrix inversion, Cellular Automata and Monte Carlo. Four appendices complete the text.

Theoretical and Computational Approaches to Interface Phenomena
Theoretical and Computational Approaches to Interface Phenomena

Author: J.T. Golab

Publisher: Springer Science & Business Media

Published: 2013-11-11

Total Pages: 249

ISBN-13: 148991319X

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Many chemical processes that are important to society take place at boundaries between phases. Understanding these processes is critical in order for them to be subject to human control. The building of theoretical or computational models of them puts them into a theoretical framework in terms of which the behavior of the system can be understood on a detailed level. Theoretical and computational models are often capable of giving descriptions of interfacial phenomena that are more detailed, on a molecular level, than can be obtained through experimental observation. Advances in computer hardware have also made possible the treatment of larger and chemically more interesting systems. The study of interfacial phenomena is a multi-disciplinary endeavor which requires collaboration and communication among researchers in different fields and across different types of institutions. Because there are many important problems in this field much effort is being expended to understand these processes by industrial laboratories as well as by groups at universities. Our conference titled "Theoretical and Computational Approaches to Interface Phenomena" held at South Dakota State University, August 2-4, 1993 brought together over thirty scientists from industry and academia and three countries in the western hemisphere to discuss the modeling of interfacial phenomena.

Density-Functional Theory of Atoms and Molecules
Density-Functional Theory of Atoms and Molecules

Author: Robert G. Parr

Publisher: Oxford University Press

Published: 1994-05-26

Total Pages: 344

ISBN-13: 0195357736

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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.

Chemical Synergies
Chemical Synergies

Author: Nuno A.G. Bandeira

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2018-05-07

Total Pages: 324

ISBN-13: 3110482061

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This book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter.

3D QSAR in Drug Design
3D QSAR in Drug Design

Author: Hugo Kubinyi

Publisher: Springer Science & Business Media

Published: 2006-04-11

Total Pages: 413

ISBN-13: 0306468573

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Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series. 3D QSAR in Drug Design. Theory, Methods and Applications, published in 1993. The aim of that early book was to contribute to the understanding and the further application of CoMFA and related approaches and to facilitate the appropriate use of these methods. Since then, hundreds of papers have appeared using the quickly developing techniques of both 3D QSAR and computational sciences to study a broad variety of biological problems. Again the editor(s) felt that the time had come to solicit reviews on published and new viewpoints to document the state of the art of 3D QSAR in its broadest definition and to provide visions of where new techniques will emerge or new appli- tions may be found. The intention is not only to highlight new ideas but also to show the shortcomings, inaccuracies, and abuses of the methods. We hope this book will enable others to separate trivial from visionary approaches and me-too methodology from in- vative techniques. These concerns guided our choice of contributors. To our delight, our call for papers elicited a great many manuscripts.

Springer Handbook of Surface Science
Springer Handbook of Surface Science

Author: Mario Rocca

Publisher: Springer Nature

Published: 2021-01-14

Total Pages: 1273

ISBN-13: 3030469069

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This handbook delivers an up-to-date, comprehensive and authoritative coverage of the broad field of surface science, encompassing a range of important materials such metals, semiconductors, insulators, ultrathin films and supported nanoobjects. Over 100 experts from all branches of experiment and theory review in 39 chapters all major aspects of solid-state surfaces, from basic principles to applications, including the latest, ground-breaking research results. Beginning with the fundamental background of kinetics and thermodynamics at surfaces, the handbook leads the reader through the basics of crystallographic structures and electronic properties, to the advanced topics at the forefront of current research. These include but are not limited to novel applications in nanoelectronics, nanomechanical devices, plasmonics, carbon films, catalysis, and biology. The handbook is an ideal reference guide and instructional aid for a wide range of physicists, chemists, materials scientists and engineers active throughout academic and industrial research.