About: Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state

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About: Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state Goto Sponge NotDistinct Permalink

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scientific article published on 01 December 2015

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rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в грудні 2015 (uk) im Dezember 2015 veröffentlichter wissenschaftlicher Artikel (de) artículu científicu espublizáu n'avientu de 2015 (ast) scientific article published on 01 December 2015 (en)
publication date	wds:Q58200928-DEF82A86-BE5D-4010-AB77-26B4D3FB9539
publication date	2015-12-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q58200928-3D5F5D65-E529-4709-8C44-1E8F71AB92EC
language of work or name	English
cites work	wds:Q58200928-03E7C32E-9CF8-4B94-BD37-F88DF52DF956 wds:Q58200928-07F82063-5361-4373-A1E2-A9C3A707B874 wds:Q58200928-11B102F8-84DF-4F98-9C3C-8F05BA2C3F75 wds:Q58200928-2B9B64C7-732C-4621-90AF-CA5F30F22403 wds:Q58200928-2FA7A85D-C774-4449-85A1-550E0DD4592C wds:Q58200928-3623A920-8FCC-4E6A-8D3D-24D921382067 wds:Q58200928-375F4C8E-F87D-4DB1-9414-5CDF29C6EDAA wds:Q58200928-3CFD6277-E863-47CE-9007-F5E21B855E5D wds:Q58200928-4435D19A-FB5A-4326-A5AF-58EE369C22BE wds:Q58200928-4941C285-B683-4FB6-839F-4E77FD330C53 wds:Q58200928-4B45A25F-4252-4141-BBDC-4B55985EED67 wds:Q58200928-5EDC599A-3A06-44CD-A8A5-319C84FCF686 wds:Q58200928-67D54523-1B62-476D-8009-62976D1DDF43 wds:Q58200928-6BAC6F05-0EF1-44A2-B4F7-F26B56DE3FB3 wds:Q58200928-6DC612DD-1B26-4AEB-B0BC-E3C5F3978B09 wds:Q58200928-72C118C9-2305-409E-AD31-D8E1027DAB27 wds:Q58200928-8D760BBE-7091-4EC1-817E-379B747BE886 wds:Q58200928-9201A87F-D904-40AB-8F8E-5423C05F8B9D wds:Q58200928-A0ED74B9-FE7A-4C05-A171-F850E9EED45F wds:Q58200928-ACA8C9DB-27E9-4ABA-94D4-D2106BB2868F wds:Q58200928-B098894F-FB5A-4138-9F6E-97CE205AFE6A wds:Q58200928-BD775B47-A2D2-44E4-9096-CA8637B9233B wds:Q58200928-DE545A64-121D-4AB9-B587-AFE866CDFE01 wds:Q58200928-E197BA66-5AE2-42C6-BE13-E7D522D79F0A wds:Q58200928-E2171108-7675-4E73-A7DA-F366DD57C240 wds:Q58200928-E4E35922-94B1-4C39-9F0F-3EB9D434903C wds:Q58200928-E762BB13-6DEC-4A8F-BAA0-AC70399B4485 wds:Q58200928-E7E3FA59-313A-4346-B9A6-94DAEF8CCA0E wds:Q58200928-F9A4DFD0-3E38-4712-8B07-A2019C74F6C1
cites work	Finite Elastic Strain of Cubic Crystals Macroscopic polarization in crystalline dielectrics: the geometric phase approach The missing term in effective pair potentials Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Density-functional exchange-energy approximation with correct asymptotic behavior Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals Generalized Gradient Approximation Made Simple Projector augmented-wave method A generalization of the charge equilibration method for nonmetallic materials Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I Bonded-atom fragments for describing molecular charge densities Inhomogeneous Electron Gas Self-Consistent Equations Including Exchange and Correlation Effects Special points for Brillouin-zone integrations Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation A grid-based Bader analysis algorithm without lattice bias. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials On the Polar Vibrations of Alkali Halides Assessment of Atomic Charge Models for Gas-Phase Computations on Polypeptides. Improved grid-based algorithm for Bader charge allocation. Quantification of "fuzzy" chemical concepts: a computational perspective Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics The chemical hardness of molecules and the band gap of solids within charge equilibration formalisms Voltage equilibration for reactive atomistic simulations of electrochemical processes. Redox reactions with empirical potentials: Atomistic battery discharge simulations ACKS2: atom-condensed Kohn-Sham DFT approximated to second order. Piezoelectric coefficients by molecular dynamics simulations in the constant stress ensemble: A case study of quartz Systematic analysis and modification of embedded-atom potentials: case study of copper Towards time-dependent, non-equilibrium charge-transfer force fields
author name string	wds:Q58200928-CAF03D44-0742-4123-87D9-1F4FEEAC3C44
author name string	Sergey V Sukhomlinov
rdfs:label	Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state (en) Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state (nl)
skos:prefLabel	Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state (en) Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state (nl)
name	Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state (en) Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state (nl)
author	wds:Q58200928-4D613A5F-3736-4D32-9B8D-18430ECB35BB
author	Martin H Müser
title	wds:Q58200928-E08C9343-17B9-4E35-A1A9-4B876FDB8ECD
title	Charge-transfer potentials for ionic crystals: Cauchy violation, LO-TO splitting, and the necessity of an ionic reference state (en)
page(s)	wds:Q58200928-5759CF9E-DFD6-4D22-AA54-0A053D832CA3
page(s)	224101
instance of	wds:Q58200928-A237818C-BFCD-46B0-8B3A-337C9EAA8C07
instance of	scholarly article
PubMed ID	wds:Q58200928-75F568B7-839D-4EFC-8EF9-9E2340A9731A
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/26671352
PubMed ID	26671352
published in	wds:Q58200928-0F47877A-C567-41CE-B3BE-2D4510386CDC
published in	Journal of Chemical Physics
issue	wds:Q58200928-7CACBB68-577B-4FBF-96A3-830E04043BDA
volume	wds:Q58200928-0BE9A2A8-82C3-4AB0-B5E6-0F1C4EBA01B0
issue	22
volume	143
DOI	wds:Q58200928-482BA08D-FFCD-4F13-B310-AD8F418949A9
DOI	http://dx.doi.org/10.1063/1.4936575
DOI	10.1063/1.4936575
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58200928

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