Ab initio Calculation Tutorial PDF Download
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Author: Ryo Maezono
Publisher: Springer Nature
ISBN: 9819909198
Category : Science
Languages : en
Pages : 286
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Book Description
This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
Author: Ryo Maezono
Publisher: Springer Nature
ISBN: 9819909198
Category : Science
Languages : en
Pages : 286
Get Book Here
Book Description
This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
Author: Warren J. Hehre
Publisher:
ISBN: 9781890661038
Category : Computers
Languages : en
Pages : 210
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Book Description
Author: Zoila Barandiarán
Publisher: Springer Nature
ISBN: 3030949842
Category : Technology & Engineering
Languages : en
Pages : 381
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Book Description
This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors. These solid inorganic materials containing an optically active dopant are key players in several major fields of societal interest, including energy-efficient lighting, solar cells, and medical imaging. The novel ab initio methods described in this book are especially designed to target the crowded and complex electronic excited states of lanthanide activators in inorganic solids. The book is well suited to both new and experienced researchers alike and appeals to a broad range of theoretical and experimental backgrounds. The material presented enables an adept understanding of elaborate calculations, which, in tandem with experiments, give essential insight into difficult luminescence problems and quandaries, thus fully preparing the reader for an educated search for new functional luminescent materials
Author:
Publisher: Elsevier
ISBN: 0080496903
Category : Medical
Languages : en
Pages : 740
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Book Description
This volume consolidates the key methods for studying ligand-nucleic acid interactions into a convenient source. Techniques that are examined range from biophysical and chemical approaches to methods rooted in molecular and cell biology.
Author: Dominik Marx
Publisher: Cambridge University Press
ISBN: 1139477196
Category : Science
Languages : en
Pages : 503
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Book Description
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author: Electrochemical Society. High Temperature Materials Division
Publisher: The Electrochemical Society
ISBN: 9781566771788
Category : Science
Languages : en
Pages : 1686
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Book Description
Author: Allen Kent
Publisher: CRC Press
ISBN: 9780824722869
Category : Computers
Languages : en
Pages : 424
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Book Description
Case-Based Reasoning to User Interface Software Tools
Author: J. A. McCleverty
Publisher: Newnes
ISBN: 0080913164
Category : Science
Languages : en
Pages : 11845
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Book Description
Comprehensive Coordination Chemistry II (CCC II) is the sequel to what has become a classic in the field, Comprehensive Coordination Chemistry, published in 1987. CCC II builds on the first and surveys new developments authoritatively in over 200 newly comissioned chapters, with an emphasis on current trends in biology, materials science and other areas of contemporary scientific interest.
Author: Kenny B. Lipkowitz
Publisher: John Wiley & Sons
ISBN: 0470126213
Category : Science
Languages : en
Pages : 370
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Book Description
Volume 16 Reviews In Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The focus of this book is on methods useful in molecular design. Tutorials and reviews span (1) methods for designing compound libraries for combinatorial chemistry and high throughput screening, (2) the workings of artificial neural networks and their use in chemistry, (3) force field methods for modeling materials and designing new substances, and (4) free energy perturbation methods of practical usefulness in ligand design. From Reviews of the Series "This series spans all the subdisciplines in the field, from techniques to practical applications, and includes reviews from many of the acknowledged leaders in the field. the reviews cross many subdisciplines yet are both general enough to be of wide interest while including detailed information of use to workers in particular subdisciplines." -Journal of the American Chemical Society
Author: E. Dendy Sloan Jr.
Publisher: CRC Press
ISBN: 1420008498
Category : Science
Languages : en
Pages : 758
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Book Description
Hydrate research has expanded substantially over the past decade, resulting in more than 4,000 hydrate-related publications. Collating this vast amount of information into one source, Clathrate Hydrates of Natural Gases, Third Edition presents a thoroughly updated, authoritative, and comprehensive description of all major aspects of natural gas cla
