electronic structure methods for complex materials the orthogonalized linear combination of atomic orbitals

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Electronic Structure Methods For Complex Materials

Author : Wai-Yim Ching
ISBN : 9780191635069
Genre : Science
File Size : 27. 52 MB
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Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.

The Magnetism Of Amorphous Metals And Alloys

Author : J.A. Fernandez-Baca
ISBN : 9810210337
Genre : Science
File Size : 60. 36 MB
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Molecular Quantum Mechanics

Author : Peter W. Atkins
ISBN : 9780199541423
Genre : Science
File Size : 21. 50 MB
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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.

Atomic And Electronic Structure Of Solids

Author : Efthimios Kaxiras
ISBN : 0521523397
Genre : Science
File Size : 36. 5 MB
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Graduate-level textbook for physicists, chemists and materials scientists.

Orbital Interactions In Chemistry

Author : Thomas A. Albright
ISBN : 9781118558256
Genre : Science
File Size : 71. 46 MB
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Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions in Chemistry begins by developing models and reviewing molecular orbital theory. Next, the book explores orbitals in the organic-main group as well as in solids. Lastly, the book examines orbital interaction patterns that occur in inorganic–organometallic fields as well as cluster chemistry, surface chemistry, and magnetism in solids. This Second Edition has been thoroughly revised and updated with new discoveries and computational tools since the publication of the first edition more than twenty-five years ago. Among the new content, readers will find: Two new chapters dedicated to surface science and magnetic properties Additional examples of quantum calculations, focusing on inorganic and organometallic chemistry Expanded treatment of group theory New results from photoelectron spectroscopy Each section ends with a set of problems, enabling readers to test their grasp of new concepts as they progress through the text. Solutions are available on the book's ftp site. Orbital Interactions in Chemistry is written for both researchers and students in organic, inorganic, solid state, materials, and computational chemistry. All readers will discover the underlying structure that unites all disciplines in chemistry.

Computational Electronics

Author : Dragica Vasileska
ISBN : 9781420064841
Genre : Technology & Engineering
File Size : 63. 99 MB
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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.

Electronic Structure And Properties Of Transition Metal Compounds

Author : Isaac B. Bersuker
ISBN : 9780470920855
Genre : Science
File Size : 83. 42 MB
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With more than 40% new and revised materials, this second edition offers researchers and students in the field a comprehensive understanding of fundamental molecular properties amidst cutting-edge applications. Including ~70 Example-Boxes and summary notes, questions, exercises, problem sets, and illustrations in each chapter, this publication is also suitable for use as a textbook for advanced undergraduate and graduate students. Novel material is introduced in description of multi-orbital chemical bonding, spectroscopic and magnetic properties, methods of electronic structure calculation, and quantum-classical modeling for organometallic and metallobiochemical systems. This is an excellent reference for chemists, researchers and teachers, and advanced undergraduate and graduate students in inorganic, coordination, and organometallic chemistry.

Group Theory

Author : Mildred S. Dresselhaus
ISBN : 9783540328971
Genre : Science
File Size : 50. 19 MB
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This concise, class-tested book was refined over the authors’ 30 years as instructors at MIT and the University Federal of Minas Gerais (UFMG) in Brazil. The approach centers on the conviction that teaching group theory along with applications helps students to learn, understand and use it for their own needs. Thus, the theoretical background is confined to introductory chapters. Subsequent chapters develop new theory alongside applications so that students can retain new concepts, build on concepts already learned, and see interrelations between topics. Essential problem sets between chapters aid retention of new material and consolidate material learned in previous chapters.

Introduction To Computational Chemistry

Author : Frank Jensen
ISBN : 9781118825952
Genre : Science
File Size : 67. 97 MB
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Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: * Polarizable force fields * Tight-binding DFT * More extensive DFT functionals, excited states and time dependent molecular properties * Accelerated Molecular Dynamics methods * Tensor decomposition methods * Cluster analysis * Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3

Electronic Structure Modeling

Author : Carl Trindle
ISBN : 0849384079
Genre : Science
File Size : 82. 65 MB
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Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations. The text illustrates theoretical methods with numerical detail and model calculations. It clarifies what these modeling programs can do, their known pathologies, which ones are suited for specific kinds of projects, and how to reproduce them using the accompanying PC-LOBE bundled software. While elucidating gradient-based molecular structure optimization, the text reviews notable successes and unsolved problems or failures in electronic structure modeling. It also describes the theory and computation of circular dichroism and optical rotation, including magnetically induced optical phenomena. Offering an accessible introduction to computational methods, Electronic Structure Modeling permits users to practice modeling with a full understanding of the algorithms that support their calculations.

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