We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.

Large scale GW calculations / Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 11:6(2015), pp. 2680-2696. [10.1021/ct500958p]

Large scale GW calculations

Govoni, Marco
;
2015-01-01

Abstract

We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.
11
6
2680
2696
Large scale GW calculations / Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 11:6(2015), pp. 2680-2696. [10.1021/ct500958p]
Govoni, Marco; Galli, Giulia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1294546
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