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

Source: [Determination of the Mott insulating transition by the multi-reference density functional theory](<https://www.sota2.com/research/paper/68fa27b72c2a3760193c4689>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-28T13:52:45.640Z

Authors: K. Kusakabe

Published: 2007-07-18T11:49:11.000Z

## 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.

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/0707.2704>)

[PDF](<https://arxiv.org/pdf/0707.2704.pdf>)