Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study
Author:
Affiliation:
1. Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Straße 24-25, 14476 Potsdam-Golm, Germany
2. Institut für Chemie, Humboldt-Universität zu Berlin, Brook-Taylor-Straße 2, 12489 Berlin, Germany
Funder
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.9b00407
Reference64 articles.
1. Generalized Gradient Approximation Made Simple
2. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
3. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
4. Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case
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