Treating periodic systems using embedding: Adams-Gilbert approach
Author:
Publisher
American Physical Society (APS)
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.76.045107/fulltext
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1. Applications of the group-function theory to the field of materials science
2. Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics
3. Asymmetry and long-range character of lattice deformation by neutral oxygen vacancy in α-quartz
4. Effect of embedding and cluster size on the ab initio study of potassium adsorption at rutile(110)
5. Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface
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