The Completed Density Functional Theory (cDFT) for Accurate Description and Prediction of Properties of Materials

Abstract

Diola Bagayoko, Yacouba Issa Diakite, Alle Dioum and Yuriy Malozovsky

The foundational theorems of DFT require, for its correct application, the use of the ground state charge density of a material for calculating its electronic and related properties. The à priori unknown nature of this ground state charge density points to the incomplete nature of the seminal DFT. Mainstream calculations have mostly assumed that results obtained with self-consistent iterations using a single basis set represent the ground state of a material; such results are stationary states among an infinite number of such states – with no relation to the ground state of the material under study. The Completion of DFT [AIP Advance, 4, 127104 (2014)] entailed (a) the introduction of the second corollary to the first DFT theorem and (b) the methodical search for and attainment of the ground state of a material with successive, self-consistent calculations with progressively augmented basis sets. With (a) and (b), the completed density functional theory (cDFT) has unfailingly and accurately predicted properties of several materials and described electronic and related properties of dozens of semiconductors, including their band gaps. The cDFT does not invoke a self-interaction correction or a derivative discontinuity of the exchange-correlation energy. It does not utilize ad hoc potentials. Results of cDFT calculations possess the full physical content of the theory and are in accord with corresponding, experimental ones; they clearly indicate that objectives of the Materials Genome Initiative (MGI) can be reached with a widespread utilization of cDFT [MRS Advances 8, 619-625 (2023)].

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