Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

Journal Article · Mon Sep 14 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4922260· OSTI ID:1228637

Yu, Kuang ^[1]; Libisch, Florian ^[2]; Carter, Emily A.  ^[3]

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1. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
2. Institute for Theoretical Physics, Vienna University of Technology, Wiedner Hauptstrasse 8-10/136, 1040 Vienna, Austria
3. Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA, Program in Applied and Computational Mathematics and Andlinger Center for Energy and the Environment, Princeton University, Princeton, New Jersey 08544-5263, USA

• Sponsoring Organization: USDOE
• Grant/Contract Number: SC0002120
• OSTI ID: 1228637
• Journal Information: The Journal of Chemical Physics, Vol. 143, Issue 10; ISSN 0021-9606
• Publisher: American Institute of Physics
• Country of Publication: United States
• Language: English