A termék adatai:
| ISBN13: | 9783642641558 |
| ISBN10: | 3642641555 |
| Kötéstípus: | Puhakötés |
| Terjedelem: | 329 oldal |
| Méret: | 235x155 mm |
| Súly: | 522 g |
| Nyelv: | angol |
| Illusztrációk: | X, 329 p. |
| 0 |
Témakör:
Computational Materials Science
From Ab Initio to Monte Carlo Methods
Sorozatcím:
Springer Series in Solid-State Sciences;
129;
Kiadás sorszáma: Softcover reprint of the original 1st ed. 1999
Kiadó: Springer
Megjelenés dátuma: 2011. szeptember 23.
Kötetek száma: 1 pieces, Book
Normál ár:
Kiadói listaár:
EUR 106.99
EUR 106.99
Az Ön ára:
41 753 (39 765 Ft + 5% áfa )
Kedvezmény(ek): 8% (kb. 3 631 Ft)
A kedvezmény csak az 'Értesítés a kedvenc témákról' hírlevelünk címzettjeinek rendeléseire érvényes.
Kattintson ide a feliratkozáshoz
Kattintson ide a feliratkozáshoz
Beszerezhetőség:
Becsült beszerzési idő: A Prosperónál jelenleg nincsen raktáron, de a kiadónál igen. Beszerzés kb. 3-5 hét..
A Prosperónál jelenleg nincsen raktáron.
Nem tudnak pontosabbat?
A Prosperónál jelenleg nincsen raktáron.
Rövid leírás:
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.
Hosszú leírás:
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.
Springer Book Archives
Springer Book Archives
Tartalomjegyzék:
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.
