Advanced Calculations For Defects In Materials
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Advanced Calculations For Defects In Materials
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Author : Audrius Alkauskas
language : en
Publisher: John Wiley & Sons
Release Date : 2011-05-16
Advanced Calculations For Defects In Materials written by Audrius Alkauskas and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-05-16 with Science categories.
This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.
Advanced Calculations For Defects In Materials
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Author : Audrius Alkauskas
language : en
Publisher: Wiley-VCH
Release Date : 2011-06-07
Advanced Calculations For Defects In Materials written by Audrius Alkauskas and has been published by Wiley-VCH this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-06-07 with Science categories.
This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.
Materials Aspect Of Thermoelectricity
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Author : Ctirad Uher
language : en
Publisher: CRC Press
Release Date : 2016-11-25
Materials Aspect Of Thermoelectricity written by Ctirad Uher and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-25 with Science categories.
In recent years, novel families of materials have been discovered and significant improvements in classical thermoelectric materials have been made. Thermoelectric generators are now being used to harvest industrial heat waste and convert it into electricity. This is being utilized in communal incinerators, large smelters, and cement plants. Leading car and truck companies are developing thermoelectric power generators to collect heat from the exhaust systems of gasoline and diesel engines. Additionally, thermoelectric coolers are being used in a variety of picnic boxes, vessels used to transport transplant organs, and in air-conditioned seats of mid-size cars. Consisting of twenty-one chapters written by top researchers in the field, this book explores the major advancements being made in the material aspects of thermoelectricity and provides a critical assessment in regards to the broadening of application opportunities for thermoelectric energy conversion.
High Performance Computing In Science And Engineering 12
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Author : Wolfgang E. Nagel
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-02-15
High Performance Computing In Science And Engineering 12 written by Wolfgang E. Nagel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-15 with Computers categories.
This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2012. The reports cover all fields of computational science and engineering ranging from CFD via computational physics and chemistry to computer science with a special emphasis on industrially relevant applications. Presenting results for both vector-systems and micro-processor based systems the book allows to compare performance levels and usability of various architectures. As HLRS operates not only a large cluster system but also one of the largest NEC vector systems in the world this book gives an excellent insight also into the potential of vector systems. The book covers the main methods in high performance computing. Its outstanding results in achieving highest performance for production codes are of particular interest for both the scientist and the engineer. The book comes with a wealth of coloured illustrations and tables of results.
Quantum Monte Carlo Programming
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Author : Wolfgang Schattke
language : en
Publisher: John Wiley & Sons
Release Date : 2013-08-30
Quantum Monte Carlo Programming written by Wolfgang Schattke and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-08-30 with Science categories.
Quantum Monte Carlo is a large class of computer algorithms that simulate quantum systems to solve many body systems in order to investigate the electronic structure of many-body systems. This book presents a numeric approach to determine the electronic structure of atoms, molecules and solids. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum-Monte-Carlo (VQMC) scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. Several intermediate steps cover the Hydrogen molecule, how to deal with a two electron systems, going over to three electrons, and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The exmples in the field of VQMC are followed by the subject of diffusion Monte-Calro (DMC) which covers a common example, the harmonic ascillator. The book is unique as it provides both theory and numerical programs. It includes rather practical advices to do what is usually described in a theoretical textbook, and presents in more detail the physical understanding of what the manual of a code usually promises as result. Detailed derivations can be found at the appendix, and the references are chosen with respect to their use for specifying details or getting an deeper understanding . The authors address an introductory readership in condensed matter physics, computational phyiscs, chemistry and materials science. As the text is intended to open the reader's view towards various possibilities of choices of computing schemes connected with the method of QMC, it might also become a welcome literature for researchers who would like to know more about QMC methods. The book is accompanied with a collection of programs, routines, and data. To download the codes, please follow http://www.wiley-vch.de/books/sample/3527408517_codes.tar.gz
Mechanical Stress On The Nanoscale
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Author : Margrit Hanbücken
language : en
Publisher: John Wiley & Sons
Release Date : 2011-12-07
Mechanical Stress On The Nanoscale written by Margrit Hanbücken and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-12-07 with Technology & Engineering categories.
Bringing together experts from the various disciplines involved, this first comprehensive overview of the current level of stress engineering on the nanoscale is unique in combining the theoretical fundamentals with simulation methods, model systems and characterization techniques. Essential reading for researchers in microelectronics, optoelectronics, sensing, and photonics.
Sustainable Material Solutions For Solar Energy Technologies
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Author : Mariana Amorim Fraga
language : en
Publisher: Elsevier
Release Date : 2021-08-18
Sustainable Material Solutions For Solar Energy Technologies written by Mariana Amorim Fraga and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-08-18 with Technology & Engineering categories.
Sustainable Material Solutions for Solar Energy Technologies: Processing Techniques and Applications provides an overview of challenges that must be addressed to efficiently utilize solar energy. The book explores novel materials and device architectures that have been developed to optimize energy conversion efficiencies and minimize environmental impacts. Advances in technologies for harnessing solar energy are extensively discussed, with topics including materials processing, device fabrication, sustainability of materials and manufacturing, and current state-of-the-art. Leading international experts discuss the applications, challenges, and future prospects of research in this increasingly vital field, providing a valuable resource for students and researchers working in this field. - Explores the fundamentals of sustainable materials for solar energy applications, with in-depth discussions of the most promising material solutions for solar energy technologies: photocatalysis, photovoltaic, hydrogen production, harvesting and storage - Discusses the environmental challenges to be overcome and importance of efficient materials utilization for clean energy - Looks at design materials processing and optimization of device fabrication via metrics such as power-to-weight ratio, effectiveness at EOL compared to BOL, and life-cycle analysis
Integrated Computational Materials Engineering Icme For Metals
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Author : Mark F. Horstemeyer
language : en
Publisher: John Wiley & Sons
Release Date : 2018-03-01
Integrated Computational Materials Engineering Icme For Metals written by Mark F. Horstemeyer and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-03-01 with Technology & Engineering categories.
Focuses entirely on demystifying the field and subject of ICME and provides step-by-step guidance on its industrial application via case studies This highly-anticipated follow-up to Mark F. Horstemeyer’s pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first book—which includes the theory and methods required for teaching the subject in the classroom—Integrated Computational Materials Engineering (ICME) For Metals: Concepts and Case Studies focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world. The recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the clear trend for modeling and simulation in product design, which helped create a need to integrate more knowledge into materials processing and product performance. Integrated Computational Materials Engineering (ICME) For Metals: Case Studies educates those seeking that knowledge with chapters covering: Body Centered Cubic Materials; Designing An Interatomic Potential For Fe-C Alloys; Phase-Field Crystal Modeling; Simulating Dislocation Plasticity in BCC Metals by Integrating Fundamental Concepts with Macroscale Models; Steel Powder Metal Modeling; Hexagonal Close Packed Materials; Multiscale Modeling of Pure Nickel; Predicting Constitutive Equations for Materials Design; and more. Presents case studies that connect modeling and simulation for different materials' processing methods for metal alloys Demonstrates several practical engineering problems to encourage industry to employ ICME ideas Introduces a new simulation-based design paradigm Provides web access to microstructure-sensitive models and experimental database Integrated Computational Materials Engineering (ICME) For Metals: Case Studies is a must-have book for researchers and industry professionals aiming to comprehend and employ ICME in the design and development of new materials.
Computer Aided Innovation Of New Materials
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Author : J. Kihara
language : en
Publisher: Elsevier
Release Date : 2012-12-02
Computer Aided Innovation Of New Materials written by J. Kihara and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-02 with Science categories.
This volume brings together the experience of specialists in the entire field of applications of Materials Science. The volume contains 196 of the excellent papers presented at the conference. This multidisciplinary meeting was held to bring together workers in a wide range of materials science and engineering activities who employ common analytical and experimental methods in their day to day work. The results of the meeting are of worldwide interest, and will help to stimulate future research and analysis in this area.
Scientific And Technical Aerospace Reports
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Author :
language : en
Publisher:
Release Date : 1994
Scientific And Technical Aerospace Reports written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Aeronautics categories.