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physics.chem-ph2025
Kinetic energy density functional based on electron distribution on the energy coordinate to describe covalent bond
Hideaki Takahashi
The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound descri…
physics.chem-ph2024
A Simple and Accurate Method for Computing Optimized Effective Potentials for Exact Exchange Energy
Hideaki Takahashi
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective…