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[资源] 材料的原子尺度模拟（Computer Simulation of Materials at Atomic Level）

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.
目录如下：
Methods
P. Deak Choosing Models for Solids 9
D.W. Brenner The Art and Science of an Analytic Potential 23
Th. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnickel, D. Porezag, S. Suhai,
and R. Scholz
A Self-Consistent Charge Density-Functional Based Tigh-Binding Method
for Predictive Materials Simulations in Physics, Chemistry and Biology. . . 41
R. Dovesi, R. Orlando, С Roetti, С Pisani, and V.R. Saunders
The Periodic Hartree-Fock Method and Its Implementation in the Crystal
Code 63
R.W. Tank and С Arcangeli
An Introduction to the Third-Generation LMTO Method 89
P.R. Bridden and R. Jones
LDA Calculations Using a Basis of Gaussian Orbitals 131
J.R. Chelikowsky, Y. Saad, S. OgUt, I. Vasiliev, and A. Stathopoulos
Electronic Structure Methods for Predicting the Properties of Materials:
Grids in Space 173
M.R. Pederson, D.V. Porezag, J. Kortus, and D.C. Patton
Strategies for Massively Parallel Local-Orbital-Based Electronic Structure
Methods 197
D. Porezag, M.R. Pederson, and A.Y. Liu
The Accuracy of the Pseudopotential Approximation within Density-Func-
tional Theory 219
G. Galli Large-Scale Electronic Structure Calculations Using Linear Scaling Methods 231
R.E. Rudd and J.Q. Broughton
Concurrent Coupling of Length Scales in Solid State Systems 251
Applications
K. Jackson Electric Fields in Electronic Structure Calculations: Electric Polarizabilities
and IR and Raman Spectra from First Principles 293
S. Srinivas and J. Jellinek
Ab initio Monte Carlo Investigations of Small Lithium Clusters 311
С. Ashman, S.N. Khanna, and MR. Pederson
Structure and Isomerization in Alkali Halide Clusters 323
P. Ordejon Linear Scaling ab initio Calculations in Nanoscale Materials with SIESTA 335
M. Elstner, Th. Frauenheim, E. Kaxiras, G. Seifert, and S. Suhai
A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme
for Large Biomolecules 357
P.D. Tepesch and A.A. Quong
First-Principles Calculations of a-Alumina @001) Surfaces Energies with
and without Hydrogen 377
A. Gross Ab initio Molecular Dynamics Simulations of Reactions at Surfaces .... 389
J. Kollar, L. Vitos, B. Johansson, and H.L. Skriver
Metal Surfaces: Surface, Step and Kink Formation Energies 405
A.Y. Liu Linear-Response Studies of the Electron-Phonon Interaction in Metals . . 419
P. Leary, C.P. Ewels, M.I. Heggie, R. Jones, and P.R. Briddon
Modelling Carbon for Industry: Radiolytic Oxidation 429
R. Scholz, J.-M. Jancu, F. Beltram, and F. Bassani
Calculation of Electronic States in Semiconductor Heterostructures with an
Empirical spds* Tight-Binding Model 449
H.M. Urbassek and P. Klein
Constant-Pressure Molecular Dynamics of Amorphous Si 461
M. Haugk, J. Elsner, Th. Frauenheim, T.E.M. Staab, CD. Latham, R. Jones, H.S. Leipner,
T. Heine, G. Seifert, and M. Sternberg
Structures, Energetics and Electronic Properties of Complex III-V Semi-
conductor Systems 473
S.K. Estreicher
Structure and Dynamics of Point Defects in Crystalline Silicon 513
J.E. Lowther Superhard Materials 533
U.V. Waghmare, E. Kaxiras, and M.S. Duesbkry
Modeling Brittle and Ductile Behavior of Solids from First-Principles Cal-
culations 545
F. Dklla Sala, J. Widany, and Th. Frauenheim
Comparison of Simulation Methods for Organic Molecular System: Por-
phyrin Stacks 565
F. Cora and C.R.A. Catlow
Quantum Mechanical Investigations on the Insertion Compounds of Early
Transition Metal Oxides 577
W.R.L. Lambrecht and S.N. Rashkekv
From Band Structures to Linear and Nonlinear Optical Spectra in Semicon-
ductors 599
M.J. Caldas Si Nanoparticles as a Model for Porous Si 641
U. Gkrstmann, M. Amkrhutz, and H. Overhof
Paramagnetic Defects 665
J. Bernholc, E.L. Briggs, С Bungaro, M. Buongiorno Nardelli, J.-L. Fattebert,
K. Rapcewicz, С Roland, W.G. Schmidt, and Q. Zhao
Large-Scale Applications of Real-Space Multigrid Methods to Surfaces, Na-
notubcs and Quantum Transport 685
A. Di Carlo Semiconductor Nanostructures 703
Subject Index 723

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