Numerical integration for ab initio many-electron self energy calculations within the GW approximation
eScholarship, University of California, 2014
academicJournal
Zugriff:
We present a numerical integration scheme for evaluating theconvolution of a Green's function with a screened Coulomb potentialon the real axis in the GW approximation of the self energy.Our scheme takes the zero broadening limit in Green's functionfirst, replaces the numerator of the integrand with a piecewisepolynomial approximation, and performs principal value integrationon subintervals analytically. We give the error bound of ournumerical integration scheme and show by numerical examples thatit is more reliable and accurate than the standard quadrature rulessuch as the composite trapezoidal rule. We also discuss the benefit of usingdifferent self energy expressions to perform the numerical convolutionat different frequencies.
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Numerical integration for ab initio many-electron self energy calculations within the GW approximation
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Autor/in / Beteiligte Person: | Liu, Fang |
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Veröffentlichung: | eScholarship, University of California, 2014 |
Medientyp: | academicJournal |
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