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Computational Materials Science: From AB Initio to Monte Carlo Methods
Paperback
Technology & EngineeringChemistryPhysics
ISBN13: 9783662585870
Publisher: Springer
Published: Feb 1 2019
Pages: 427
Weight: 1.35
Height: 0.89 Width: 6.14 Depth: 9.21
Language: English
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.
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