Beyond the random phase approximation with a local exchange vertex

Article

关键词: DENSITY-FUNCTIONAL THEORY;    ELECTRON-GAS;    HARTREE-FOCK;    ENERGIES;    KERNEL;   

DOI  :  10.1103/PhysRevB.98.045117

来源: SCIE

【 摘 要 】

With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density functional theory. The EXX vertex function is constrained to be local but is expected to capture similar physics as the Hartree-Fock vertex. With the EXX vertex, we then unify different beyond-RPA approaches such as the various resummations of RPA with exchange and the second-order screened exchange approximation. The theoretical analysis is supported by numerical studies on the hydrogen dimer and the electron gas, and we discuss the role of including the vertex correction in both the screened interaction and the self-energy. Finally, we give details on our implementation within the plane-wave pseudo potential framework and demonstrate the excellent performance of the different RPA with exchange methods in describing the energetics of hydrogen and van der Waals bonds.

【 授权许可】

Free