A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters.

ABSTRACT: This article derives theoretical foundations of force field functional theory (FFFT). FFFT studies topics related to the functional representation of nonreactive forcefields to achieve various desirable properties such as: (a) formal exactness of the forcefield's energy functional under certain conditions, (b) a formally exact ansatz separating the bonded potential energy from the nonbonded potential energy within a bonded cluster in a way that enables bonded parameters to be optimized using linear regression instead of requiring nonlinear regression, (c) the potential energy's continuous differentiability to various orders with respect to energetically accessible internal coordinate displacements within a subdomain defined by one electronic ground state, (d) forcefield design that guarant

SUBMITTER: Manz TA 

PROVIDER: S-EPMC11494935 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature