Water molecule by the self-consistent atomic deformation method
Author:
Publisher
American Physical Society (APS)
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.68.245107/fulltext
Reference30 articles.
1. Calculation of Polarization Using a Density Functional Method with Localized Charge
2. Calculation of polarization
3. Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities
4. Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model
5. Analysis of the ferroelectric phase transition inBaAl2O4by group theoretical methods and first-principles calculations
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