Multilevel Density Functional Theory

TL;DR

This paper presents a new multilevel density functional theory method that reduces computational costs by partitioning the system into active and inactive parts, solving Kohn-Sham equations only for the active region.

Contribution

The novel MLDFT approach efficiently combines active and inactive fragments, maintaining interactions while reducing computational effort.

Findings

Reduced computational cost demonstrated in example applications

Maintains accuracy by preserving interactions between fragments

Applicable to aqueous solutions of organic molecules

Abstract

We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts. In MLDFT, the Kohn-Sham equations are solved in the MO basis for the active part only, while keeping the inactive density frozen. This results in a reduction of computational cost. We outline the theory and implementation, and discuss applications to aqueous solutions of methyloxirane and glycidol.