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Computer simulation of materials at atomic level

Author: Péter Deák; Thomas Frauenheim; Mark Roger Pederson; John Wiley & Sons.
Publisher: Berlin ; Chichester : Wiley-VCH, ©2000.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
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 to the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also serves as a guide to find the best method for a  Read more...
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Genre/Form: Electronic resource
Additional Physical Format: Print version:
Computer simulation of materials at atomic level.
Berlin ; Chichester : Wiley-VCH, ©2000
(DLC) 00701329
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Péter Deák; Thomas Frauenheim; Mark Roger Pederson; John Wiley & Sons.
ISBN: 352740290X 9783527402908 3527603107 9783527603107 1280559551 9781280559556
OCLC Number: 85820217
Reproduction Notes: Electronic reproduction. [S.l.] : HathiTrust Digital Library, 2010. MiAaHDL
Description: 1 online resource (727 pages) : illustrations
Details: Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002.
Contents: Cover --
Preface --
Contents --
Methods --
Choosing Models for Solids --
The Art and Science of an Analytic Potential --
A Self45;Consistent Charge Density45;Functional Based Tigh45;Binding Method for Predictive Materials Simulations in Physics44; Chemistry and Biology46; --
The Periodic Hartree45;Fock Method and Its Implementation in the CRYSTAL Code --
An Introduction to the Third45;Generation LMTO Method --
LDA Calculations Using a Basis of Gaussian Orbitals --
Electronic Structure Methods for Predicting the Properties of Materials58; Grids in Space --
Strategies for Massively Parallel Local45;Orbital45;Based Electronic Structure Methods --
The Accuracy of the Pseudopotential Approximation within Density45;Functional Theory --
Large45;Scale Electronic Structure Calculations Using Linear Scaling Methods --
Concurrent Coupling of Length Scales in Solid State Systems --
Applications --
Electric Fields in Electronic Structure Calculations58; Electric Polarizabilities and IR and Raman Spectra from First Principles --
Ab initio Monte Carlo Investigations of Small Lithium Clusters --
Structure and Isomerization in Alkali Halide Clusters --
Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA --
A Self45;Consistent Charge Density45;Functional Based Tight45;Binding Scheme for Large Biomolecules --
First45;Principles Calculations of a45;Alumina 40;000141; Surfaces Energies with and without Hydrogen --
Ab initio Molecular Dynamics Simulations of Reactions at Surfaces --
Metal Surfaces58; Surface44; Step and Kink Formation Energies --
Linear45;Response Studies of the Electron45;Phonon Interaction in Metals --
Modelling Carbon for Industry58; Radiolytic Oxidation --
Calculation of Electronic States in Semiconductor Heterostructures with an Empirical spds42; Tight45;Binding Model --
Constant45;Pressure Molecular Dynamics of Amorphous Si --
Structures44; Energetics and Electronic Properties of Complex III45;V Semiconductor Systems --
Structure and Dynamics of Point Defects in Crystalline Silicon --
Superhard Materials --
Modeling Brittle and Ductile Behavior of Solids from First45;Principles Calculations --
Comparison of Simulation Methods for Organic Molecular System58; Porphyrin Stacks --
Quantum Mechanical Investigations on the Insertion Compounds of Early Transition Metal Oxides --
From Band Structures to Linear and Nonlinear Optical Spectra in Semiconductors --
Si Nanoparticles as a Model for Porous Si --
Paramagnetic Defects --
Large45;Scale Applications of Real45;Space Multigrid Methods to Surfaces44; Nanotubes and Quantum Transport --
Semiconductor Nanostructures --
Subject Index --
Last Page.
Responsibility: edited by Péter Deák, Thomas Frauenheim and Mark R. Pederson.
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Abstract:

Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. It provides an overview of the computational solid state physics. It  Read more...

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"A compilation of 34 papers from the workshops First-Principles, Tight-Binding, and Empirical Methods for Materials Simulation and Massively Parallel and Superscalar Applications in Computational Read more...

 
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