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

TL;DR

This paper introduces a momentum-boost technique within a multi-reference density functional theory framework to computationally identify the Mott insulating transition in correlated electron systems from first principles.

Contribution

It develops a novel momentum-boost method combined with an extended Kohn-Sham scheme to determine the Mott transition using first-principles calculations.

Findings

The method accurately predicts the Mott insulating transition.

It shortens the metallic ground state period to match the insulating phase.

The approach extends the Harriman construction for twisted boundary conditions.

Abstract

It is shown that a momentum-boost technique applied to the extended Kohn-Sham scheme enables the computational determination of the Mott insulating transition. Self-consistent solutions are given for correlated electron systems by the first-principles calculation defined by the multi-reference density functional theory, in which the effective short-range interaction can be determined by the fluctuation reference method. An extension of the Harriman construction is made for the twisted boundary condition in order to define the momentum-boost technique in the first-principles manner. For an effectively half-filled-band system, the momentum-boost method tells that the period of a metallic ground state by the LDA calculation is shortened to the least period of the insulating phase, indicating occurrence of the Mott insulating transition.