Accurate Valence Ionization Energies from Kohn–Sham Eigenvalues with the Help of Potential Adjustors-Reference-Cited by-同舟云学术

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Accurate Valence Ionization Energies from Kohn–Sham Eigenvalues with the Help of Potential Adjustors

Published:2017-09-14 Issue:10 Volume:13 Page:4726-4740
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Thierbach Adrian¹,Neiss Christian¹,Gallandi Lukas²,Marom Noa³^ORCID,Körzdörfer Thomas²,Görling Andreas¹^ORCID

Affiliation:

1. Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany

2. Computational Chemistry, University of Potsdam, D-14476 Potsdam, Germany

3. Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, Pennsylvania 15213-3890, United States

Funder

Deutsche Forschungsgemeinschaft

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00490

Reference95 articles.

1. Photoemission Spectra and Structures of Si Clusters at Finite Temperature

2. Occupied and unoccupied electronic levels in organic π-conjugated molecules: comparison between experiment and theory

3. Hole- and Electron-Vibrational Couplings in Oligoacene Crystals: Intramolecular Contributions

4. Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes

5. Valence electronic properties of porphyrin derivatives

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4. Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach;Frontiers in Chemistry;2020-12-08

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