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.
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21 December 2014
Research Article|
December 17 2014
Local electric dipole moments for periodic systems via density functional theory embedding
Sandra Luber
Sandra Luber
a)
Institut für Chemie,
Universität Zürich
, Winterthurerstrasse 190, 8057 Zürich, Switzerland
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a)
Email: sandra.luber@chem.uzh.ch
J. Chem. Phys. 141, 234110 (2014)
Article history
Received:
September 23 2014
Accepted:
November 28 2014
Citation
Sandra Luber; Local electric dipole moments for periodic systems via density functional theory embedding. J. Chem. Phys. 21 December 2014; 141 (23): 234110. https://doi.org/10.1063/1.4903828
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