Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method-Reference-Cited by-同舟云学术

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Treatment of Collinear and Noncollinear Electron Spin within an Approximate Density Functional Based Method

Published:2007-04-12 Issue:26 Volume:111 Page:5622-5629
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Köhler Christof¹,Frauenheim Thomas¹,Hourahine Ben²,Seifert Gotthard³,Sternberg Michael⁴

Affiliation:

1. Bremen Center for Computational Materials Science, Bremen University, 28359 Bremen, Germany

2. SUPA, Department of Physics, University of Strathclyde, John Anderson Building, 107 Rottenrow, Glasgow G4 0NG, United Kingdom

3. Technische Universität Dresden, Institut für Physikalische Chemie und Elektrochemie, 01062 Dresden, Germany

4. Center for Nanoscale Materials, Argonne National Laboratory, 9700 South Cass Avenue, Building 440, Argonne, Illinois 60439-4812

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp068802p

Reference35 articles.

1. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

2. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

3. Frauenheim, Th.; Seifert, G.; Elstner, M.; Niehaus, T. A.; Köhler, C.; Amkreutz, M.; Sternberg, M.J. Phys. Condens. Matter2002,14, 3015.

4. A Self-Consistent Charge Density-Functional Based Tight-Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology

5. Density functional based calculations for Fen (n⩽32)

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