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physics.chem-ph2022
Development of Nonlocal Kinetic-Energy Density Functional for the Hybrid QM/MM Interaction
Hideaki Takahashi
Development of the electronic kinetic-energy density functional is a subject of major interest in theoretical physics and chemistry. In this work, the nonlocal kinetic-energy funct…
physics.chem-ph2016★ 13 cited
Density Functional Theory Based on the Electron Distribution on the Energy Coordinate
Hideaki Takahashi
We introduced a new electron density n(ε) by projecting the spatial electron density n(r) onto the energy coordinate ε defined with the external potential υ(r) of interest. Then, a…