OF-DFT SCF calculations for an H 2 molecule using a nonlocal kinetic energy functional defined on energy coordinate

Physical Chemistry Chemical Physics 2026 Open access

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Authors: Hideaki Takahashi
DOI: 10.1039/d5cp04133c
Cited by: 0
References: 52

Abstract

SCF calculations are performed for a hydrogen molecule within the framework of the orbital-free DFT. The response function defined on the energy coordinate is utilized to implement the nonlocal kinetic energy functional.

Fields of Study & Subjects

Advanced Chemical Physics Studies Advanced Physical and Chemical Molecular Interactions Atomic and Molecular Physics

Publication details

Journal / source
Physical Chemistry Chemical Physics
Volume
28
Issue
7
Pages
4764–4777
Publication date
1 January 2026
Language
EN