Kaplan, F. and Weigend, F. and Evers, F. and van Setten, M. J. (2015) Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (11). pp. 5152-5160. ISSN 1549-9618, 1549-9626
Full text not available from this repository. (Request a copy)Abstract
The GW method in its most widespread variant takes, as an input, Kohn-Sham (KS) single particle energies and single particle states and yields results for the single-particle excitation energies that are significantly improved over the bare KS estimates. Fundamental shortcomings of density functional theory (DFT) when applied to excitation energies as well as artifacts introduced by approximate exchange-correlation (XC) functionals are thus reduced. At its heart lies the quasi-particle (qp) equation, whose solution yields the corrected excitation energies and qp-wave functions. We propose an efficient approximation scheme to treat this equation based on second-order perturbation theory and self-consisent iteration schemes. We thus avoid solving (large) eigenvalue problems at the expense of a residual error that is comparable to the intrinsic uncertainty of the GW truncation scheme and is, in this sense, insignificant.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | GREENS-FUNCTIONS THEORY; QUASI-PARTICLE; ELECTRONIC EXCITATIONS; APPROXIMATION; STATES; SEMICONDUCTORS; LIFETIME; PACKAGE; SETS; GAS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Ferdinand Evers |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 07 May 2019 12:01 |
| Last Modified: | 07 May 2019 12:01 |
| URI: | https://pred.uni-regensburg.de/id/eprint/4534 |
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