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Computational Materials Science: From Ab Initio to Monte Carlo Methods de Kaoru Ohno

Computational Materials Science: From Ab Initio to Monte Carlo Methods: Springer Series in Solid-State Sciences, cartea 129

Autor Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe
en Limba Engleză Paperback – 23 sep 2011
There has been much progress in the computational approaches in the field of materials science during the past two decades. In particular, computer simula­ tion has become a very important tool in this field since it is a bridge between theory, which is often limited by its oversimplified models, and experiment, which is limited by the physical parameters. Computer simulation, on the other hand, can partially fulfill both of these paradigms, since it is based on theories and is in fact performing experiment but under any arbitrary, even unphysical, conditions. This progress is indebted to advances in computational physics and chem­ istry. Ab initio methods are being used widely and frequently in order to determine the electronic and/or atomic structures of different materials. The ultimate goal is to be able to predict various properties of a material just from its atomic coordinates, and also, in some cases, to even predict the sta­ ble atomic positions of a given material. However, at present, the applications of ab initio methods are severely limited with respect to the number of par­ ticles and the time scale of dynamical simulation. This is one extreme of the methodology based on very accurate electronic-level calculations.
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Specificații

ISBN-13: 9783642641558
ISBN-10: 3642641555
Pagini: 344
Ilustrații: X, 329 p.
Dimensiuni: 155 x 235 x 18 mm
Greutate: 0.48 kg
Ediția:Softcover reprint of the original 1st ed. 1999
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Springer Series in Solid-State Sciences

Locul publicării:Berlin, Heidelberg, Germany

Public țintă

Research

Cuprins

1. Introduction.- 1.1 Computer Simulation as a Tool for Materials Science.- 1.2 Modeling of Natural Phenomena.- 2. Ab Initio Methods.- 2.1 Introduction.- 2.2 Electronic States of Many-Particle Systems.- 2.3 Perturbation and Linear Response.- 2.4 Ab Initio Molecular Dynamics.- 2.5 Applications.- 2.6 Beyond the Born-Oppenheimer Approximation.- 2.7 Electron Correlations Beyond the LDA.- References.- 3. Tight-Binding Methods.- 3.1 Introduction.- 3.2 Tight-Binding Formalism.- 3.3 Methods to Solve the Schrödinger Equation for Large Systems.- 3.4 Self-Consistent Tight-Binding Formalism.- 3.5 Applications to Fullerenes, Silicon and Transition-Metal Clusters.- References.- 4. Empirical Methods and Coarse-Graining.- 4.1 Introduction.- 4.2 Reduction to Classical Potentials.- 4.3 The Connolly-Williams Approximation.- 4.4 Potential Renormalization.- References.- 5. Monte Carlo Methods.- 5.1 Introduction.- 5.2 Basis of the Monte Carlo Method.- 5.3 Algorithms for Monte Carlo Simulation.- 5.4 Applications.- References.- 6. Quantum Monte Carlo (QMC) Methods.- 6.1 Introduction.- A. Molecular Dynamics and Mechanical Properties.- A.l Time Evolution of Atomic Positions.- A.2 Acceleration of Force Calculations.- A.2.1 Particle-Mesh Method.- A.2.2 The Greengard-Rockhlin Method.- References.- B. Vibrational Properties.- References.- C. Calculation of the Ewald Sum.- References.- D. Optimization Methods Used in Materials Science.- D.l Conjugate-Gradient Minimization.- D.2 Broyden’s Method.- D.3 SA and GA as Global Optimization Methods.- D.3.1 Simulated Annealing (SA).- D.3.2 Genetic Algorithm (GA).- References.

Textul de pe ultima copertă

This book introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations that enable the physical and chemical properties to be revealed by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Readers can gain sufficient knowledge to begin theoretical studies in modern materials research.

Caracteristici

Explains typical examples of applications with all the necessary equations and graphics Starts with the first principles molecular dynamics and proceeds to tight-binding and classical MD, then the Monte Carlo and quantum Monte Carlo methods Includes supplementary material: sn.pub/extras

Notă biografică

Dr. Kawazoe is a Professor and Professor Emeritus in New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan. He is the author of over 1,000 ISI journal papers with more than 20,000 citations (h-index 63), over 50 books (including editing), and 10 patents on wide range in science and engineering, mainly computational materials science.  Professor Kawazoe is the founder of ACCMS (Asian Consortium on Computational Materials Science) with the history of 20 years, and has served hard/soft computer resources to researchers in developing countries. He also contributed to start Japan Nano-Science and –Engineering Society 15 years ago and was the President. These societies are now matured and spread out attracting more members. He was a Mega-grant Leader (1 Million US$/year) in Russian Academy of Science from 2012 to 2015 on gas hydrate research. He holds a number of positions in Japan and worldwide; an MRSI honorable member, Advisor Professor of Fudan University, China, President of NPO Center for Interdisciplinary Sciences, Advisor to Japan Gene Research Laboratory and more. He was invited by a number of research/teaching organizations, including Max-Planck Institute for Nuclear Physics, University of California Berkeley, Kuwait Institute of Science and Technology and The University of Tokyo. Professor Kawazoe has started his research in nuclear physics as a hard core theoretical physicist. He was one of the first generation to use computers in research in Japan. He contributed to start the Education Center for Information Processing, Tohoku University in 1982. He was the first implementing bitnet (present Internet) at a Japanese National University. Later he was promoted to Director of the Computer Center in Tohoku University. He became a full professor in 1990 at the Institute for Materials Research, one of the most famous institutes worldwide. He developed a computer code for materials design, including a number of original tools which other similar codes cannot compute, for example, absolute energy estimation of electronic levels and time course simulation of chemical reactions. He revealed that the present standard of theoretical modeling, such as Hubbard model, is incorrect and showed for example the true origin of magnetism which should change the standard textbooks in solid state physics, quantum chemistry and computational materials science.  


Dr. Ohno is a Professor in Yokohama National University, who is working in the field of computational materials science and physics. His Doctor thesis at Tohoku University was "Critical Phenomena at Surfaces" using the renormalization group theory and the high-temperature expansion. After he became Assistant Professor of Tohoku University, he started Monte Carlo simulation on star-polymers with the collaboration with Prof. Kurt Binder.
Four years later, he became Associate Professor of IMR, Tohoku University, and started implementation of the ab initio all-electron code named TOMBO with Prof. Kawazoe. Now TOMBO can do the self-consistent GWΓ calculation, which is the first achievement in the world. His experience in developing this code strongly reflects this book and many detailed explanations and discussions are given in this book. He is doing not only ab initio calculations but also first-principles mappings onto the lattice models. His idea of the potential renormalization theory is the very promising method to map the ab initio results onto the lattice gas models, and now expected a wide application to various materials research subjects.     
Dr. Esfarjani is a computational materials scientist with interest in solid-state energy conversion and storage, transport phenomena and thermoelectric materials. He is the leading expert in modeling and computation of thermal transport properties of materials. He was one of the pioneers in introducing the first-principles approach to compute phonon relaxation rates and deduce the thermal conductivity from solving the Boltzmann transport equation for phonons. His work on silicon showed for the first time the wide distribution of phonon mean free paths, previously assumed as narrow.  He has also extended this approach to treat the effect of electron-phonon interactions on thermal conductivity of doped semiconductors. His other research has focused on properties of carbon nanotubes and fullerenes, cross-plane thermionic transport in 2d layered materials, and cluster formation and stability.Dr. Esfarjani is presently a professor in the mechanical engineering department of the University of Virginia. He obtained his PhD in condensed matter theory at the University of Delaware. This was followed by a postdoctoral research at Washington University in St. Louis, before he moved to Japan and started his career in materials science at the Institute for Materials Research of the Tohoku University, where he was assistant and then associate professor. This was followed by appointments at the Sharif University of Technology, University of California Santa Cruz, Massachussets Institute of Technology and Rutgers University, before finally joining the faculty of University of Virginia. 

Descriere

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This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research.
This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.