"Prof. Stefan Vuckovic has led a project with his industrial partner, Microsoft Research AI4Science, aimed at transforming quantum chemical simulations of noncovalent interactions. These interactions play a crucial role in biology, chemistry, material science, and everything in between (e.g., determining protein folding, protein-drug interactions, functionalities of layered materials, etc.). This work resulted in the paper entitled: 'Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection—Higher Accuracy at Lower Cost,' published in the Journal of Physical Chemistry Letters.

For more information and to read the article: https://pubs.acs.org/doi/10.1021/acs.jpclett.3c01832

Abstract

Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation energies by combining an interpolation along the Møller–Plesset adiabatic connection (MP AC) with a regularization and spin-scaling strategy applied to MP2 correlation energies. This combination yields cosκos-SPL2, which exhibits superior accuracy for NCIs compared to any of the individual strategies. With the N4 formal scaling, cosκos-SPL2 is competitive or often outperforms more expensive dispersion-corrected double hybrids for NCIs. The accuracy of cosκos-SPL2 particularly shines for anionic halogen bonded complexes, where it surpasses standard dispersion-corrected DFT by a factor of 3 to 5."