TY - JOUR

T1 - Enhancements to the it GW space-time method

AU - Steinbeck, L.

AU - Rubio, A.

AU - White, I.D.

AU - Godby, R.W.

AU - Reining, L.

AU - Torrent, M.

N1 - © 2000 Elsevier. Published in Computer Physics Communications and uploaded in accordance with the publisher's self archiving policy.

PY - 2000

Y1 - 2000

N2 - 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.

AB - 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.

U2 - 10.1016/S0010-4655(99)00466-X

DO - 10.1016/S0010-4655(99)00466-X

M3 - Article

SN - 0010-4655

VL - 125

SP - 105

EP - 118

JO - Computer Physics Communications

JF - Computer Physics Communications

ER -