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Unifying Charge-Flow Polarization Models
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DOI：10.1021/acs.jctc.3c00341.png)
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Abstract
En 中文
We show that several models where electric polarizationin molecularsystems is modeled by charge-flow between atoms can all be consideredas different manifestations of a general underlying mathematical structure.The models can be classified according to whether they employ atomicor bond parameters and whether they employ atom/bond hardness or softness.We show that an ab initio calculated charge responsekernel can be considered as the inverse screened Coulombic matrixprojected onto the zero-charge subspace, and this may provide a methodfor deriving charge screening functions to be used in force fields.The analysis suggests that some models contain redundancies, and weargue that a parameterization of charge-flow models in terms of bondsoftness is preferable as it depends on local quantities and decayto zero upon bond dissociation, while bond hardness depends on globalquantities and increases toward infinity upon bond dissociation.
Keywords:
ELECTRONEGATIVITY EQUALIZATION METHOD
MOLECULAR-DYNAMICS SIMULATIONS
DISTRIBUTED MULTIPOLE ANALYSIS
DENSITY-FUNCTIONAL THEORY
FORCE-FIELD
FLUCTUATING CHARGE
ATOMIC CHARGES
RESPONSE KERNEL
EQUILIBRATION
DIPOLE
Journal
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5.5
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1.1W
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5.4W