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All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
Sergey V. Faleev, Mark van Schilfgaarde, Takao Kotani
We present a new kind self-consistent GW approximation (scGW) based on the all-electron, full-potential LMTO method. By iterating the eigenfunctions of the GW Hamiltonian, self-con…
Electronic properties of alkali-metal loaded zeolites -- a "supercrystal" Mott insulator
Ryotaro Arita, Takashi Miyake, Takao Kotani +5
First-principles band calculations are performed for the first time for an open-structured zeolite (LTA) with guest atoms (potassium) introduced in their cages. A surprisingly simp…
A method to include the spin-fluctuation in the ab-initio electronic-structure calculation
Takao Kotani, Hisazumi Akai
We present a new method of ab-initio electronic-structure calculation including the spin-fluctuation (SF) self-consistently. We start from the Luttinger-Ward functional given as th…