Silence

Williams, Forrest

doi:10.5840/philtopics198112315

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2013

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“…86 Other early efforts extended formal least squares optimization through use of ab initio calculations 87 and application to bulk phase crystal modeling. 88 …”

Section: Theory and Methodsmentioning

confidence: 99%

Systematic Improvement of a Classical Molecular Model of Water

et al. 2013

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We report the iAMOEBA (i.e. “inexpensive AMOEBA”) classical polarizable water model. iAMOEBA uses a direct approximation to describe electronic polarizability, which reduces the computational cost relative to a fully polarizable model such as AMOEBA. The model is parameterized using ForceBalance, a systematic optimization method that simultaneously utilizes training data from experimental measurements and high-level ab initio calculations. We show that iAMOEBA is a highly accurate model for water in the solid, liquid, and gas phases, with the ability to fully capture the effects of electronic polarization and predict a comprehensive set of water properties beyond the training data set including the phase diagram. The increased accuracy of iAMOEBA over the fully polarizable AMOEBA model demonstrates ForceBalance as a method that allows the researcher to systematically improve empirical models by optimally utilizing the available data.

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“…86 Other early efforts extended formal least squares optimization through use of ab initio calculations 87 and application to bulk phase crystal modeling. 88 …”

Section: Theory and Methodsmentioning

confidence: 99%