Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 8, Pages 1714-1723Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b00450
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Funding
- National Science Foundation [CHE-1363320]
- Department of Energy Offices of Basic Energy Sciences [LANL2014E8AN]
- Direct For Mathematical & Physical Scien [1363320] Funding Source: National Science Foundation
- Division Of Chemistry [1363320] Funding Source: National Science Foundation
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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.
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