The electron-centric approach to the exchange-correlation energy.

Area of Science:

• Quantum Chemistry
• Computational Physics
• Materials Science

Background:

• Kohn-Sham theory approximates the kinetic energy in density functional theory.
• Many-electron effects are incorporated into the exchange-correlation (XC) energy.
• Expressing XC energy via electron density avoids complex wave functions.

Purpose of the Study:

• To re-quantize density functional theory for determining exchange-correlation energy.
• To develop a method using a local one-particle Schrödinger equation.
• To assess the accuracy of the proposed method for various systems.

Main Methods:

• Re-quantization strategy applied to density functional theory.
• Determination of XC energy using a local one-particle Schrödinger equation.
• Approximation of a local potential using two physical constraints.

Main Results:

• A reference point dependent orbital φr,σ(u, σ') was derived.
• The XC hole and XC energy were generated using the orbital.
• The approximation was tested on helium isoelectronic series, homogeneous electron gas, and H2 dissociation.

Conclusions:

• The study presents a novel approach to calculating exchange-correlation energy.
• The method's validity was demonstrated through applications to relevant chemical systems.
• This work contributes to more efficient electronic structure calculations.