We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G(0)W(0) level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au-20 and Au-32, that would be otherwise very difficult to deal with.

Approximate treatment of semicore states in GW calculations with application to Au clusters / Xian, J. W.; Baroni, Stefano; Umari, P.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 140:12(2014), pp. 124101.1-124101.10. [10.1063/1.4868439]

Approximate treatment of semicore states in GW calculations with application to Au clusters

Baroni, Stefano;
2014-01-01

Abstract

We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G(0)W(0) level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au-20 and Au-32, that would be otherwise very difficult to deal with.
2014
140
12
1
10
124101
https://aip.scitation.org/doi/10.1063/1.4868439
Xian, J. W.; Baroni, Stefano; Umari, P.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/14245
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