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000055618 084__ $$2WoS$$aComputer Science, Interdisciplinary Applications
000055618 084__ $$2WoS$$aPhysics, Mathematical
000055618 1001_ $$0P:(DE-HGF)0$$aFreysoldt, C.$$b0
000055618 245__ $$aDielectric anisotropy in the GW space-time method
000055618 260__ $$aAmsterdam$$bNorth Holland Publ. Co.$$c2007
000055618 300__ $$a1 - 13
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000055618 440_0 $$01439$$aComputer Physics Communications$$v176$$x0010-4655
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000055618 520__ $$aExcited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still employed in practice to make the computations feasible. An important aspect for periodic systems is the proper treatment of the singularity of the screened Coulomb interaction in reciprocal space, which results from the slow 1/r decay in real space. This must be done without introducing artificial interactions between the quasiparticles and their periodic images in repeated cells, which occur when integrals of the screened Coulomb interaction are discretised in reciprocal space. An adequate treatment of both aspects is crucial for a numerically stable computation of the self-energy. In this article we build on existing schemes for isotropic screening and present an extension for anisotropic systems. We also show how the contributions to the dielectric function arising from the non-local part of the pseudopotentials can be computed efficiently. These improvements are crucial for obtaining a fast convergence with respect to the number of points used for the Brillouin zone integration and prove to be essential to make GW calculations for strongly anisotropic systems, such as slabs or multilayers, efficient. (C) 2006 Elsevier B.V. All rights reserved.
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000055618 65320 $$2Author$$aGW approximation
000055618 65320 $$2Author$$aanisotropic screening
000055618 65320 $$2Author$$aCoulomb singularity
000055618 65320 $$2Author$$adielectric function
000055618 7001_ $$0P:(DE-HGF)0$$aEggert, P.$$b1
000055618 7001_ $$0P:(DE-HGF)0$$aRinke, P.$$b2
000055618 7001_ $$0P:(DE-Juel1)VDB20916$$aSchindlmayr, A.$$b3$$uFZJ
000055618 7001_ $$0P:(DE-HGF)0$$aGodby, R.   W.$$b4
000055618 7001_ $$0P:(DE-HGF)0$$aScheffler, M.$$b5
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000055618 8567_ $$uhttp://hdl.handle.net/2128/3080$$uhttp://dx.doi.org/10.1016/j.cpc.2006.07.018
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