title: Accurate Classical Polarization Solution with No Self-Consistent Field Iterations.
abstract: We present a new solution for classical polarization that does not require any self-consistent field iterations, the aspect of classical polarization that makes it computationally expensive. The new method builds upon our iEL/SCF Lagrangian scheme that defines a set of auxiliary induced dipoles whose original purpose was to serve as a time-reversible initial guess to the SCF solution of the set of real induced dipoles. In the new iEL/0-SCF approach the auxiliary dipoles now drive the time evolution of the real induced dipoles such that they stay close to the Born-Oppenheimer surface in order to achieve a truly SCF-less method. We show that the iEL/0-SCF exhibits no loss of simulation accuracy when analyzed across bulk water, low to high concentration salt solutions, and small solutes to large proteins in water. In addition, iEL/0-SCF offers significant computational savings over more expensive SCF calculations based on traditional 1 fs time step integration using symplectic integrators and is as fast as reversible reference system propagator algorithms with an outer 2 fs time step.
authors.forename: Alex
authors.initials: A
authors.lastname: Albaugh
authors.affiliation: Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: Anders M N
authors.initials: AMN
authors.lastname: Niklasson
authors.affiliation: Chemical Sciences Division, Lawrence Berkeley National Laboratory, University of California , Berkeley, California 94720, United States.
authors.forename: Teresa
authors.identifier: http://orcid.org/0000-0003-0025-8987
authors.initials: T
authors.lastname: Head-Gordon