Determination of the Mott insulating transition by the multi-reference density functional theory

Area of Science:

• Condensed Matter Physics
• Computational Quantum Chemistry

Background:

• Mott insulating transitions are crucial phenomena in correlated electron systems.
• Accurate computational determination of these transitions remains a challenge.

Purpose of the Study:

• To introduce and validate a momentum boost technique for determining Mott insulating transitions.
• To provide a first-principles computational framework for studying these transitions.

Main Methods:

• Extended Kohn-Sham scheme with a momentum boost technique.
• Multi-reference density functional theory for self-consistent solutions.
• Harriman construction extension for twisted boundary conditions.

Main Results:

• The momentum boost technique successfully determines Mott insulating transitions.
• First-principles calculations reveal the transition from metallic to insulating phases.
• Local density approximation (LDA) calculations show a shortened period indicating the transition.

Conclusions:

• The momentum boost technique offers a reliable method for studying Mott insulating transitions.
• This approach advances the first-principles understanding of correlated electron systems.