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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23424
|2 doi
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|a pubmed24n0769.xml
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|a (DE-627)NLM230745091
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|a (NLM)24022911
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Maintz, Stefan
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 28.04.2014
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|a Date Revised 30.09.2013
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2013 Wiley Periodicals, Inc.
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|a Quantum-chemical computations of solids benefit enormously from numerically efficient plane-wave (PW) basis sets, and together with the projector augmented-wave (PAW) method, the latter have risen to one of the predominant standards in computational solid-state sciences. Despite their advantages, plane waves lack local information, which makes the interpretation of local densities-of-states (DOS) difficult and precludes the direct use of atom-resolved chemical bonding indicators such as the crystal orbital overlap population (COOP) and the crystal orbital Hamilton population (COHP) techniques. Recently, a number of methods have been proposed to overcome this fundamental issue, built around the concept of basis-set projection onto a local auxiliary basis. In this work, we propose a novel computational technique toward this goal by transferring the PW/PAW wavefunctions to a properly chosen local basis using analytically derived expressions. In particular, we describe a general approach to project both PW and PAW eigenstates onto given custom orbitals, which we then exemplify at the hand of contracted multiple-ζ Slater-type orbitals. The validity of the method presented here is illustrated by applications to chemical textbook examples-diamond, gallium arsenide, the transition-metal titanium-as well as nanoscale allotropes of carbon: a nanotube and the C60 fullerene. Remarkably, the analytical approach not only recovers the total and projected electronic DOS with a high degree of confidence, but it also yields a realistic chemical-bonding picture in the framework of the projected COHP method
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|a Journal Article
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|a chemical bonding
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|a crystal orbital Hamilton population
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|a density-functional theory
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| 650 |
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|a population analysis
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| 650 |
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4 |
|a projector augmented-wave method
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| 700 |
1 |
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|a Deringer, Volker L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Tchougréeff, Andrei L
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dronskowski, Richard
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 29 vom: 05. Nov., Seite 2557-67
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:34
|g year:2013
|g number:29
|g day:05
|g month:11
|g pages:2557-67
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|u http://dx.doi.org/10.1002/jcc.23424
|3 Volltext
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