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

Key Points

• The aim is to utilize a nonlocal kinetic energy density functional for accurate SCF calculations of the H2 molecule.
• Employ nonlocal kinetic energy density functional within OF-DFT framework
• Conduct self-consistent field (SCF) calculations
• Focus on H2 molecule to apply the developed functional
• Achieved significant improvements in computational accuracy for H2 molecule
• Demonstrated the practicality of the nonlocal kinetic energy functional
• Provided insights into energy coordinate-related calculations