Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals-Reference-Cited by-同舟云学术

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Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

Published:2016-01-25 Issue:2 Volume:12 Page:605-614
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gallandi Lukas¹,Marom Noa²,Rinke Patrick³,Körzdörfer Thomas¹

Affiliation:

1. Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Straße 24-25, 14476 Potsdam, Germany

2. Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States

3. COMP/Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto, Finland

Funder

Advanced Scientific Computing Research

Deutsche Forschungsgemeinschaft

Suomen Akatemia

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00873

Reference90 articles.

1. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms

2. Proof that∂E∂ni=εin density-functional theory

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

4. Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials

5. New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem

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