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Author: Carlo Massobrio Publisher: Springer Science & Business Media ISBN: 3642046495 Category : Mathematics Languages : en Pages : 382
Book Description
The book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.
Author: Carlo Massobrio Publisher: Springer Science & Business Media ISBN: 3642046495 Category : Mathematics Languages : en Pages : 382
Book Description
The book covers a variety of applications of modern atomic-scale modeling of materials in the area of nanoscience and nanostructured systems. By highlighting the most recent achievements obtained within a single institute, at the forefront of material science studies, the authors are able to provide a thorough description of properties at the nanoscale. The areas covered are structural determination, electronic excitation behaviors, clusters on surface morphology, spintronics and disordered materials. For each application, the basics of methodology are provided, allowing for a sound presentation of approaches such as density functional theory (of ground and excited states), electronic transport and molecular dynamics in its classical and first-principles forms. The book is a timely collection of theoretical nanoscience contributions fully in line with current experimental advances.
Author: P鈋ter·De鈇k Publisher: John Wiley & Sons ISBN: 9783527402908 Category : Computers Languages : en Pages : 742
Book Description
Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Author: Marko M. Melander Publisher: John Wiley & Sons ISBN: 1119605636 Category : Science Languages : en Pages : 372
Book Description
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.
Author: Audrius Alkauskas Publisher: John Wiley & Sons ISBN: 3527638539 Category : Science Languages : en Pages : 374
Book Description
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.
Author: National Research Council Publisher: National Academies Press ISBN: 0309092663 Category : Technology & Engineering Languages : en Pages : 123
Book Description
As the Department of Defense continues development of the future warrior system, the difficulty of moving rapidly from design to manufacturing for complex technologies is becoming a major concern. In particular, there are communication gaps between design and manufacturing that hinder rapid development of new products important for these future military developments. To help address those concerns, DOD asked the NRC to develop a framework for "bridging" these gaps through data management, modeling, and simulation. This report presents the results of this study. It provides a framework for virtual design and manufacturing and an assessment of the necessary tools; an analysis of the economic dimensions; an examination of barriers to virtual design and manufacturing in the DOD acquisition process; and a series of recommendations and research needs.
Author: Jeffrey Nichols Publisher: Springer Nature ISBN: 3030964981 Category : Computers Languages : en Pages : 474
Book Description
This book constitutes the revised selected papers of the 21st Smoky Mountains Computational Sciences and Engineering Conference, SMC 2021, held in Oak Ridge, TN, USA*, in October 2021. The 33 full papers and 3 short papers presented were carefully reviewed and selected from a total of 88 submissions. The papers are organized in topical sections of computational applications: converged HPC and artificial intelligence; advanced computing applications: use cases that combine multiple aspects of data and modeling; advanced computing systems and software: connecting instruments from edge to supercomputers; deploying advanced computing platforms: on the road to a converged ecosystem; scientific data challenges. *The conference was held virtually due to the COVID-19 pandemic.
Author: Gang He Publisher: John Wiley & Sons ISBN: 3527646361 Category : Technology & Engineering Languages : en Pages : 560
Book Description
A state-of-the-art overview of high-k dielectric materials for advanced field-effect transistors, from both a fundamental and a technological viewpoint, summarizing the latest research results and development solutions. As such, the book clearly discusses the advantages of these materials over conventional materials and also addresses the issues that accompany their integration into existing production technologies. Aimed at academia and industry alike, this monograph combines introductory parts for newcomers to the field as well as advanced sections with directly applicable solutions for experienced researchers and developers in materials science, physics and electrical engineering.
Author: S David Tilley Publisher: Royal Society of Chemistry ISBN: 1788014464 Category : Science Languages : en Pages : 302
Book Description
Tremendous research is taking place to make photoelectrochemical (PEC) water splitting technology a reality. Development of high performance PEC systems requires an understanding of the theory to design novel materials with attractive band gaps and stability. Focusing on theory and systems analysis, Advances in Photoelectrochemical Water Splitting provides an up-to-date review of this exciting research landscape. The book starts by addressing the challenges of water splitting followed by chapters on the theoretical design of PEC materials and their computational screening. The book then explores advances in identifying reaction intermediates in PEC materials as well as developments in solution processed photoelectrodes, photocatalyst sheets, and bipolar membranes. The final part of the book focuses on systems analysis, which lays out a roadmap of where researchers hope the fundamental research will lead us. Edited by world experts in the field of solar fuels, the book provides a comprehensive overview of photoelectrochemical water splitting, from theoretical aspects to systems analysis, for the energy research community.
Author: Jia Fu Publisher: BoD – Books on Demand ISBN: 1838802010 Category : Computers Languages : en Pages : 180
Book Description
Multiscale simulations of atomistic/continuum coupling in computational materials science, where the scale expands from macro-/micro- to nanoscale, has become a hot research topic. These small units, usually nanostructures, are commonly anisotropic. The development of molecular modeling tools to describe and predict the mechanical properties of structures reveals an undeniable practical importance. Typical anisotropic structures (e.g. cubic, hexagonal, monoclinic) using DFT, MD, and atomic finite element methods are especially interesting, according to the modeling requirement of upscaling structures. It therefore connects nanoscale modeling and continuous patterns of deformation behavior by identifying relevant parameters from smaller to larger scales. These methodologies have the prospect of significant applications. I would like to recommend this book to both beginners and experienced researchers.
Author: Carlo Massobrio
Author: Carlo Massobrio
Author: P鈋ter·De鈇k
Author: Marko M. Melander
Author: Audrius Alkauskas
Author: National Research Council
Author: Jeffrey Nichols
Author: 
Author: Gang He
Author: S David Tilley
Author: Jia Fu