Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism-Reference-Cited by-同舟云学术

Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism

Published:2018-03-02 Issue:4 Volume:14 Page:2127-2136
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gui Xin¹,Holzer Christof¹,Klopper Wim¹²^ORCID

Affiliation:

1. Institute of Physical Chemistry, Theoretical Chemistry Group, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, D-76049 Karlsruhe, Germany

2. Centre for Advanced Study (CAS) at The Norwegian Academy of Science and Letters, Drammensveien 78, N-0271 Oslo, Norway

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00014

Reference54 articles.

1. Simple many-body based screening mixing ansatz for improvement of GW /Bethe-Salpeter equation excitation energies of molecular systems

2. An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation

3. Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides

4. Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions

5. Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD

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