TY - JOUR
KW - Electronic structure
KW - quasiparticle energies
KW - self-energy calculations
KW - GW approximation
KW - paper
AU - L Steinbeck
AU - Angel Rubio
AU - Lucia Reining
AU - M Torrent
AU - ID White
AU - RW Godby
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 (1999) 211) 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\textquoterights 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. (C) 2000 Elsevier Science B.V. All rights reserved.
BT - Computer Physics Commun.
CY - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
DA - MAR
M1 - 1-3
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 (1999) 211) 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\textquoterights 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. (C) 2000 Elsevier Science B.V. All rights reserved.
PB - ELSEVIER SCIENCE BV
PP - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
PY - 2000
SP - 105
EP - 118
T2 - Computer Physics Commun.
TI - Enhancements to the GW space-time method
VL - 125
ER -