001     279143
005     20230426083130.0
024 7 _ |2 doi
|a 10.1103/PhysRevB.92.245101
024 7 _ |2 ISSN
|a 0163-1829
024 7 _ |2 ISSN
|a 0556-2805
024 7 _ |2 ISSN
|a 1095-3795
024 7 _ |2 ISSN
|a 1098-0121
024 7 _ |2 ISSN
|a 1550-235X
024 7 _ |2 Handle
|a 2128/9531
024 7 _ |2 WOS
|a WOS:000365774100001
037 _ _ |a FZJ-2015-07222
082 _ _ |a 530
100 1 _ |0 P:(DE-Juel1)130539
|a Betzinger, Markus
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245 _ _ |a Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy
260 _ _ |a College Park, Md.
|b APS
|c 2015
336 7 _ |a Journal Article
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520 _ _ |a We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012); Phys. Rev. B 88, 075130 (2013)] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.
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542 _ _ |i 2015-12-01
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700 1 _ |0 P:(DE-Juel1)130644
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700 1 _ |0 P:(DE-Juel1)130548
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773 1 8 |a 10.1103/physrevb.92.245101
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773 _ _ |a 10.1103/PhysRevB.92.245101
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