Curvature and Frontier Orbital Energies in Density Functional Theory-Reference-Cited by-同舟云学术

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Curvature and Frontier Orbital Energies in Density Functional Theory

Published:2012-12-04 Issue:24 Volume:3 Page:3740-3744
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Stein Tamar¹,Autschbach Jochen²,Govind Niranjan³,Kronik Leeor⁴,Baer Roi¹

Affiliation:

1. Fritz Haber Center for Molecular Dynamics, The Institute of Chemistry, The Hebrew University, Jerusalem 91904, Israel

2. Department of Chemistry, University at Buffalo, Buffalo, New York 14260, United States

3. William R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States

4. Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jz3015937

Reference48 articles.

1. Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

2. Orbital-dependent density functionals: Theory and applications

3. Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

4. A fresh look at ensembles: Derivative discontinuities in density functional theory

5. Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory

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