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" Atomistic computer simulations : "
Veronika Brázdová and David R. Bowler
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BL
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| Record Number
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604175
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GBB2C0773b433394
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| Main Entry
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Brázdová, Veronika
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| Title & Author
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Atomistic computer simulations : : a practical guide /\ Veronika Brázdová and David R. Bowler
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| Publication Statement
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Weinheim :: Wiley-VCH,, [2013]
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| Page. NO
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xxix, 331 pages :: illustrations ;; 25 cm
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| ISBN
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9783527410699 (pbk.)
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: 3527410694 (pbk.)
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9783527671847 (ePDF)
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| Bibliographies/Indexes
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Includes bibliographical references and index
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| Abstract
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This title presents an introduction to atomistic simulations, and is ideal for those wanting both to learn how to run atomistic simulations, and to understand the science and approximations underlying these methods. It will enable the reader to understand, plan, run and analyze simulations, as well as to decide which methods are appropriate for a given problem and what questions should be asked in a research project. It is suitable for researchers in physics, chemistry, biology, materials science, earth sciences and other related disciplines. Readers will learn how to design the computational model of a system to be simulated and how to select the correct method for a problem. The text also covers the essential parameters for different simulations, assessing the correctness of results, and finding and correcting errors. The analysis and visualisation of results for publication is covered in detail. This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as lists of key parameters and case studies. From the contents: The World at the Atomic Scale, Atoms, Molecules and Crystals, Bonding, Chemical Reactions, What Exactly is Calculated?, Introducing Equations to Describe the System, Total Energy Minimization, Molecular Dynamics and Monte Carlo, Describing Interactions Between Atoms, Calculating Energies and Forces, Electronic Structure Methods, Density Functional Theory in Detail, Setting Up and Running the Calculation, Planning a Project, Coordinates and Simulation Cells, The Nuts and Bolts, Tests, Analyzing Results, Looking at Output Files, What to do with All the Numbers, Visualization, Electronic Structure Analysis, Comparison to Experiment Book jacket
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| Subject
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Molecular dynamics-- Computer simulation
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| Dewey Classification
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539.60113
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| LC Classification
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QP
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| Added Entry
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Bowler, D. R., (David R.)
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