Steinbeck, L., Rubio, A., White, I.D. et al. (3 more authors) (2000) Enhancements to the it GW space-time method. Computer Physics Communications. pp. 105-118. ISSN 0010-4655
Abstract
We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117, 211 (1999)) for the calculation of self-energies and related quantities of solids: (i) to fit the smoothly decaying time/energy tails of the dynamically screened Coulomb interaction and other quantities to model functions, treating only the remaining time/energy region close to zero numerically and performing the Fourier transformation from time to energy and vice versa by a combination of analytic integration of the tails and Gauss-Legendre quadrature of the remaining part and (ii) to accelerate the convergence of the band sum in the calculation of the Green's function by replacing higher unoccupied eigenstates by free electron states (plane waves). These improvements make the calculation of larger systems (surfaces, clusters, defects etc.) accessible.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2000 Elsevier. Published in Computer Physics Communications and uploaded in accordance with the publisher's self archiving policy. |
Dates: |
|
Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Physics Import |
Date Deposited: | 23 Oct 2008 12:47 |
Last Modified: | 22 Feb 2025 00:02 |
Published Version: | https://doi.org/10.1016/S0010-4655(99)00466-X |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1016/S0010-4655(99)00466-X |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:4009 |