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231224s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24687
|2 doi
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|a eng
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| 100 |
1 |
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|a Erba, Alessandro
|e verfasserin
|4 aut
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|a Nuclear-relaxed elastic and piezoelectric constants of materials
|b Computational aspects of two quantum-mechanical approaches
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 26.11.2018
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|a Date Revised 26.11.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2016 Wiley Periodicals, Inc.
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|a Two alternative approaches for the quantum-mechanical calculation of the nuclear-relaxation term of elastic and piezoelectric tensors of crystalline materials are illustrated and their computational aspects discussed: (i) a numerical approach based on the geometry optimization of atomic positions at strained lattice configurations and (ii) a quasi-analytical approach based on the evaluation of the force- and displacement-response internal-strain tensors as combined with the interatomic force-constant matrix. The two schemes are compared both as regards their computational accuracy and performance. The latter approach, not being affected by the many numerical parameters and procedures of a typical quasi-Newton geometry optimizer, constitutes a more reliable and robust mean to the evaluation of such properties, at a reduced computational cost for most crystalline systems. © 2016 Wiley Periodicals, Inc
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|a Journal Article
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|a elasticity
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| 650 |
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|a piezoelectricity
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| 650 |
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|a strain tensor
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| 700 |
1 |
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|a Caglioti, Dominique
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zicovich-Wilson, Claudio Marcelo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dovesi, Roberto
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 5 vom: 15. Feb., Seite 257-264
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|g year:2017
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|g month:02
|g pages:257-264
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|u http://dx.doi.org/10.1002/jcc.24687
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