First-Principles Prediction of Structures and Properties in Crystals (Record no. 75593)

MARC details
000 -LEADER
fixed length control field 03568naaaa2200733uu 4500
001 - CONTROL NUMBER
control field https://directory.doabooks.org/handle/20.500.12854/47707
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20220220081933.0
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number books978-3-03921-671-0
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9783039216703
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9783039216710
024 7# - OTHER STANDARD IDENTIFIER
Standard number or code 10.3390/books978-3-03921-671-0
Terms of availability doi
041 0# - LANGUAGE CODE
Language code of text/sound track or separate title English
042 ## - AUTHENTICATION CODE
Authentication code dc
100 1# - MAIN ENTRY--PERSONAL NAME
Personal name Kurzydlowski, Dominik
Relationship auth
245 10 - TITLE STATEMENT
Title First-Principles Prediction of Structures and Properties in Crystals
260 ## - PUBLICATION, DISTRIBUTION, ETC.
Name of publisher, distributor, etc. MDPI - Multidisciplinary Digital Publishing Institute
Date of publication, distribution, etc. 2019
300 ## - PHYSICAL DESCRIPTION
Extent 1 electronic resource (128 p.)
506 0# - RESTRICTIONS ON ACCESS NOTE
Terms governing access Open Access
Source of term star
Standardized terminology for access restriction Unrestricted online access
520 ## - SUMMARY, ETC.
Summary, etc. 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.
540 ## - TERMS GOVERNING USE AND REPRODUCTION NOTE
Terms governing use and reproduction Creative Commons
Use and reproduction rights https://creativecommons.org/licenses/by-nc-nd/4.0/
Source of term cc
-- https://creativecommons.org/licenses/by-nc-nd/4.0/
546 ## - LANGUAGE NOTE
Language note English
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Uncontrolled term ab initio
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Uncontrolled term crystal structure prediction
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Uncontrolled term elastic properties
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name Hermann, Andreas
Relationship auth
856 40 - ELECTRONIC LOCATION AND ACCESS
Host name www.oapen.org
Uniform Resource Identifier <a href="https://mdpi.com/books/pdfview/book/1746">https://mdpi.com/books/pdfview/book/1746</a>
Access status 0
Public note DOAB: download the publication
856 40 - ELECTRONIC LOCATION AND ACCESS
Host name www.oapen.org
Uniform Resource Identifier <a href="https://directory.doabooks.org/handle/20.500.12854/47707">https://directory.doabooks.org/handle/20.500.12854/47707</a>
Access status 0
Public note DOAB: description of the publication

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