473 citations · 985 across the 27 of their papers we have counts for
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Band Gap of β-PtO2 from First-principles
Yong Yang, Osamu Sugino, Takahisa Ohno
We studied the band gap of β-PtO2 using first-principles calculations based on density functional theory (DFT). The results are obtained within the framework of generalized gradien…
Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections
Chunping Hu, Osamu Sugino, Kazuyuki Watanabe
For a rigorous quantum simulation of nonadiabatic dynamics of electrons and nuclei, knowledge of not only first-order but also second-order nonadiabatic couplings (NAC), is require…
Possible Magnetic Behavior in Oxygen-deficient β-PtO2
Yong Yang, Osamu Sugino, Takahisa Ohno
We studied the electronic properties of beta-platinum dioxide (β-PtO2), a catalytic material, based on density functional theory. Using the GGA+U method which reproduces the GW ban…