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000817957 0247_ $$2ISSN$$a1094-1622
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000817957 1001_ $$0P:(DE-HGF)0$$aTrushin, Egor$$b0
000817957 245__ $$aBand gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem
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000817957 520__ $$aAn approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N-, (N−1)-, and (N+1)-electron system. The response functions entering the ACFD theorem are approximated here by the direct random phase approximation (dRPA). For a set of prototypical semiconductors and insulators it is shown that even with this quite drastic approximation the resulting band gaps are very close to experiment and of a similar quality to those from the computationally more involved GW approximation. By going beyond the dRPA in the future the accuracy of the calculated band gaps may be significantly improved further.
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000817957 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2
000817957 7001_ $$0P:(DE-HGF)0$$aGörling, Andreas$$b3$$eCorresponding author
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