The Enduring Relevance of Semiempirical Quantum Mechanics.

ABSTRACT: The development of semiempirical models to simplify quantum mechanical descriptions of atomistic systems is a practice that started soon after the discovery of quantum mechanics and continues to the present day. There are now many methods for atomistic simulation with many software implementations and many users on a scale large enough to be considered as a software market. Semiempirical models occupied a large share of this market in its early days, but research activity in atomistic simulation has steadily polarized over the last three decades toward general-purpose but expensive ab initio quantum mechanics methods and fast but special-purpose molecular mechanics methods. I offer a perspective on recent trends in atomistic simulation from the middle ground of semiempirical modelin

SUBMITTER: Moussa JE 

PROVIDER: S-EPMC12451668 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature