Smart local orbitals for efficient calculations within density functional theory and beyond
Author:
Affiliation:
1. Empa, Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, 8600 Dübendorf, Switzerland
2. Institute for Theoretical Physics, TU Wien, Wiedner Hauptstrasse 8-10, 1040 Vienna, Austria
Funder
Austrian Science Fund
National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0021821
Reference73 articles.
1. Molecular Electronics
2. Nonequilibrium Many-Body Theory of Quantum Systems
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4. Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective
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