عنوان

Computational Materials Science

9783642598593

9783642641558

b407364

Computational Materials Science

[Book]

From Ab Initio to Monte Carlo Methods /

by Kaoru Ohno, Keivan Esfarjani, Yoshiyuki Kawazoe.

1.

Berlin, Heidelberg :

Springer Berlin Heidelberg,

1999.

Springer Series in Solid-State Sciences,

129

0171-1873 ;

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.

0

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.

9783642641558

Springer eBooks

Physics.

Surfaces (Physics).

Ohno, Kaoru.

Esfarjani, Keivan.

Kawazoe, Yoshiyuki.

SpringerLink (Online service)

20190301075900.0

[Book]

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