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Published by Crc Press, 2015
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Published by CRC Press 2016-11-28, 2016
ISBN 10: 1498749739 ISBN 13: 9781498749732
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Published by Taylor & Francis Group, 2016
ISBN 10: 1498749739 ISBN 13: 9781498749732
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Published by Taylor & Francis Inc, 2016
ISBN 10: 1498749739 ISBN 13: 9781498749732
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Published by Taylor & Francis Group, 2016
ISBN 10: 1498749739 ISBN 13: 9781498749732
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Published by Taylor & Francis Group, 2016
ISBN 10: 1498749739 ISBN 13: 9781498749732
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Add to basketHardcover. Condition: Brand New. 2nd revised edition. 352 pages. 9.25x6.25x1.00 inches. In Stock.
Published by Taylor & Francis Inc, 2016
ISBN 10: 1498749739 ISBN 13: 9781498749732
Language: English
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Add to basketBuch. Condition: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - This book covers the essentials of Computational Science and gives tools and techniques to solve materials science problems using molecular dynamics (MD) and first-principles methods. The new edition expands upon the density functional theory (DFT) and how the original DFT has advanced to a more accurate level by GGA+U and hybrid-functional methods. It offers 14 new worked examples in the LAMMPS, Quantum Espresso, VASP and MedeA-VASP programs, including computation of stress-strain behavior of Si-CNT composite, mean-squared displacement (MSD) of ZrO2-Y2O3, band structure and phonon spectra of silicon, and Mo-S battery system. It discusses methods once considered too expensive but that are now cost-effective. New examples also include various post-processed results using VESTA, VMD, VTST, and MedeA.