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Register a new userOptimized effective potentials from the random-phase approximation: Accuracy of the quasiparticle approximation
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Added by
Stefan Riemelmoser MSc
Publication date
2021
fields
Physics
and research's language is
English
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The optimized effective potential (OEP) method presents an unambiguous way to construct the Kohn-Sham potential corresponding to a given diagrammatic approximation for the exchange-correlation functional. The OEP from the random-phase approximation (RPA) has played an important role ever since the conception of the OEP formalism. However, the solution of the OEP equation is computationally fairly expensive and has to be done in a self-consistent way. So far, large scale solid state applications have therefore been performed only using the quasiparticle approximation (QPA), neglecting certain dynamical screening effects. We obtain the exact RPA-OEP for 15 semiconductors and insulators by direct solution of the linearized Sham-Schluter equation. We investigate the accuracy of the QPA on Kohn-Sham band gaps and dielectric constants, and comment on the issue of self-consistency.
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We present a comparative study of particle-hole and particle-particle channels of random-phase approximation (RPA) for molecular dissociations of different bonding types. We introduced a textit{direct} particle-particle RPA scheme, in analogy to the textit{direct} particle-hole RPA formalism, whereby the exchange-type contributions are excluded. This allows us to compare the behavior of the particle-hole and particle-particle RPA channels on the same footing. Our study unravels the critical role of exchange contributions in determining behaviors of the two RPA channels for describing stretched molecules. We also made an attempt to merge particle-hole RPA and particle-particle RPA into a unified scheme, with the double-counting terms removed. However, benchmark calculations indicate that a straightforward combination of the two RPA channels does not lead to a successful computational scheme for describing molecular dissociations.
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We have developed a fully consistent framework for calculations in the Quasiparticle Random Phase Approximation (QRPA) with $NN$ interactions from the Similarity Renormalization Group (SRG) and other unitary transformations of realistic interactions. The consistency of our calculations, which use the same Hamiltonian to determine the Hartree-Fock-Bogoliubov (HFB) ground states and the residual interaction for QRPA, guarantees an excellent decoupling of spurious strength, without the need for empirical corrections. While work is under way to include SRG-evolved 3N interactions, we presently account for some 3N effects by means of a linearly density-dependent interaction, whose strength is adjusted to reproduce the charge radii of closed-shell nuclei across the whole nuclear chart. As a first application, we perform a survey of the monopole, dipole, and quadrupole response of the calcium isotopic chain and of the underlying single-particle spectra, focusing on how their properties depend on the SRG parameter $lambda$. Unrealistic spin-orbit splittings suggest that spin-orbit terms from the 3N interaction are called for. Nevertheless, our general findings are comparable to results from phenomenological QRPA calculations using Skyrme or Gogny energy density functionals. Potentially interesting phenomena related to low-lying strength warrant more systematic investigations in the future.
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