Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy

Abstract

We briefly present some of the most modern and outstanding non-conventional density-functional theory (DFT) methods, which have largely broadened the field of applications with respect to more traditional calculations. The results of these ongoing efforts reveal that a DFT-inspired solution always exists even for pathological cases. Among the set of emerging methods, we specifically mention FT-DFT, OO-DFT, RSX-DFT, MC-PDFT, and FLOSIC-DFT, complementing the last generation of existing density functionals, such as local hybrid and double-hybrid expressions.

Bridging the Computational Gap: Sliding Window Technique Meets GCNN for Enhanced Molecular Charge Predictions

“…The accurate prediction of partial atomic charges in organic molecules is a cornerstone in the realm of computational chemistry (1)(2)(3)(4)(5)(6), supporting a wide array of applications from molecular dynamics simulations to drug discovery (7)(8)(9)(10)(11). Traditional methodologies, such as Density Functional Theory (DFT) (7)(8)(9)(10)(11)(12)(13)(14), the Mulliken approach (6), and semi-empirical methods such as MOPAC (15) and Gaussian (16), have established a foundational understanding of molecular interactions and properties. However, these methods are signi cantly constrained by their computational demands, especially when dealing with the complexity of large molecular systems (17).…”