Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework-Reference-Cited by-同舟云学术

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

Published:2014-07-14 Issue:2 Volume:141 Page:024105
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Berger Daniel¹,Logsdail Andrew J.²,Oberhofer Harald¹,Farrow Matthew R.²,Catlow C. Richard A.²,Sherwood Paul³,Sokol Alexey A.²,Blum Volker⁴,Reuter Karsten¹

Affiliation:

1. Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching, Germany

2. Department of Chemistry, Kathleen Lonsdale Materials Chemistry, University College London, 20 Gordon St., London WC1H 0AJ, United Kingdom

3. Scientific Computing Department, STFC Daresbury Laboratory, Daresbury, Warrington, United Kingdom

4. Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA

Funder

Engineering and Physical Sciences Research Council (EPSRC)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4885816

Reference75 articles.

1. Periodic boundary conditions inab initiocalculations

2. Accurate prediction of defect properties in density functional supercell calculations

3. FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

4. Hybrid atomistic simulation methods for materials systems

5. Ab initio molecular simulations with numeric atom-centered orbitals

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