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Enhancements to the it GW space-time method

Steinbeck, L., Rubio, A., White, I.D., Godby, R.W., Reining, L. and Torrent, M. (2000) Enhancements to the it GW space-time method. Computer Physics Communications. pp. 105-118. ISSN 0010-4655

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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.

Item Type: Article
Copyright, Publisher and Additional Information: © 2000 Elsevier. Published in Computer Physics Communications and uploaded in accordance with the publisher's self archiving policy.
Institution: The University of York
Academic Units: The University of York > Chemistry (York)
The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 23 Oct 2008 12:47
Last Modified: 16 Oct 2014 19:23
Published Version: http://dx.doi.org/10.1016/S0010-4655(99)00466-X
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/4009

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