Modified Interaction-Strength Interpolation Method as an Important Step toward Self-Consistent Calculations
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DOI: 10.1021/acs.jctc.0c00328
Abstract: The modified point charge plus continuum (mPC) model [ConstantinL. A.; Phys. Rev. B2019, 99, 085117] solves the important failures of the original counterpart, namely, the divergences when the reduced gradient of the density is large,… read more here.
Keywords: modified interaction; method; interaction strength; self consistent ... See more keywords