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Title: Local electric dipole moments for periodic systems via density functional theory embedding

We describe a novel approach for the calculation of local electric dipole moments for periodic systems. Since the position operator is ill-defined in periodic systems, maximally localized Wannier functions based on the Berry-phase approach are usually employed for the evaluation of local contributions to the total electric dipole moment of the system. We propose an alternative approach: within a subsystem-density functional theory based embedding scheme, subset electric dipole moments are derived without any additional localization procedure, both for hybrid and non-hybrid exchange–correlation functionals. This opens the way to a computationally efficient evaluation of local electric dipole moments in (molecular) periodic systems as well as their rigorous splitting into atomic electric dipole moments. As examples, Infrared spectra of liquid ethylene carbonate and dimethyl carbonate are presented, which are commonly employed as solvents in Lithium ion batteries.
Authors:
 [1]
  1. Institut für Chemie, Universität Zürich, Winterthurerstrasse 190, 8057 Zürich (Switzerland)
Publication Date:
OSTI Identifier:
22413326
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CARBONATES; CARBONIC ACID ESTERS; DENSITY FUNCTIONAL METHOD; ELECTRIC DIPOLE MOMENTS; ETHYLENE; EVALUATION; HYBRIDIZATION; INFRARED SPECTRA; LIQUIDS; LITHIUM ION BATTERIES; LITHIUM IONS; PERIODIC SYSTEM; POSITION OPERATORS