Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, Department of Physics, Department of Chemical and Biomolecular Engineering, and Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct900665a
Reference86 articles.
1. Tight-Binding Density Functional Theory: An Approximate Kohn−Sham DFT Scheme
2. Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme
3. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
4. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
5. Atomistic simulations of complex materials: ground-state and excited-state properties
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