GW density matrix for estimation of self-consistent GW total energies in solids

Physical Review B(2023)

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摘要
The $GW$ approximation is a well-established method for calculating ionization potentials and electron affinities in solids and molecules. For numerous years, obtaining self-consistent $GW$ total energies in solids has been a challenging objective that is not accomplished yet. However, it was shown recently that the linearized $GW$ density matrix permits a reliable prediction of the self-consistent $GW$ total energy for molecules [F. Bruneval, M. Rodr\'{\i}guez-Mayorga, P. Rinke, and M. Dvorak, J. Chem. Theory Comput. 17, 2126 (2021)] for which self-consistent $GW$ energies are available. Here we implement, test, and benchmark the linearized $GW$ density matrix for several solids. We focus on the total energy, lattice constant, and bulk modulus obtained from the $GW$ density matrix and compare our findings to more traditional results obtained within the random-phase approximation (RPA). We conclude on the improved stability of the total energy obtained from the linearized $GW$ density matrix with respect to the mean-field starting point. We bring compelling clues that the RPA and the $GW$ density matrix total energies are certainly close to the self-consistent $GW$ total energy in solids if we use hybrid functionals with enriched exchange as a starting point.
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关键词
density matrix,total energies,solids,self-consistent
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