First-Principles Prediction of Structures and Properties in Crystals
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First-Principles Prediction of Structures and Properties in Crystals (2019)
~EN NW RPISBN: 9783039216703 bzw. 3039216708, vermutlich in Englisch, Mdpi AG, neu, Nachdruck.
Von Händler/Antiquariat, Books2Anywhere [190245], Fairford, GLOS, United Kingdom.
New Book. Delivered from our UK warehouse in 4 to 14 business days. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000.
New Book. Delivered from our UK warehouse in 4 to 14 business days. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000.
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First-Principles Prediction of Structures and Properties in Crystals (2019)
~EN NW RPISBN: 9783039216703 bzw. 3039216708, vermutlich in Englisch, Mdpi AG, neu, Nachdruck.
Von Händler/Antiquariat, Paperbackshop-US [8408184], Wood Dale, IL, U.S.A.
New Book. Shipped from UK. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000.
New Book. Shipped from UK. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000.
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First-Principles Prediction of Structures and Properties in Crystals MDPI AG Author
~EN PB NWISBN: 9783039216703 bzw. 3039216708, vermutlich in Englisch, Mdpi AG, Taschenbuch, neu.
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The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations.Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool.Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i.e., without any approximations to the underlying quantum-mechanical equations.Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate “first-principles” calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool.Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations—all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
4
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First-Principles Prediction of Structures and Properties in Crystals (2019)
~EN PB NW RPISBN: 9783039216703 bzw. 3039216708, vermutlich in Englisch, MDPI AG, Taschenbuch, neu, Nachdruck.
Von Händler/Antiquariat, California Books [55548816], MIAMI, FL, U.S.A.
This book is printed on demand.
This book is printed on demand.
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