Introducing a new exchange functional by altering the electron density's ionization dependency in density functional theory.

ABSTRACT: Each of the exchange-correlation functionals in the density functional theory has been customized to particular systems or elements and has unique advantages and disadvantages. In one of the most recent research on exchange-correlation functionals, Chachiyo et al. present a relationship for exchange-correlation functional by assuming the simplest form of electron density. Their utilized electron density causes a systematic inaccuracy in the energy of the molecules since it does not fully account for the variation of the ionization energy for different atoms. We offer a novel relationship for exchange functional that improves the precision of the energy calculations for molecules by using the basic assumptions of the Chachiyo approach and correcting the electron density. Our density is dire

SUBMITTER: Rahmatpour E 

PROVIDER: S-EPMC10853517 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature