Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model

One of the most widely used and computationally efficient models that accounts for London dispersion interactions within density functional theory (DFT) is the D3 dispersion correction model. In this work, we demonstrate that this model can induce the appearance of unphysical minima on the potential...

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Bibliographic Details
Main Author:	Nikolay V. Tkachenko (6526631) (author)
Other Authors:	Martin Head-Gordon (588951) (author)
Published:	2024
Subjects:	Biophysics Neuroscience Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified quite satisfactory accuracy computationally efficient models smoother semiclassical dispersion several specific examples including molecules like corrected functional tested ab </ sup significant improvement could potential energy surface parent d3 method addressing unphysical minima 6 </ sub pair dependent c unphysical minima specific pair two molecules functional form ab atomic significant overestimations significant errors point energy interaction energy dispersion correction widely used wide range thermodynamic properties termed d3 similar results short ), rms difference relatively rare problem lies occur across modified c incorrect estimations harmonic frequencies erroneous behavior enthalpy values damping function coordination number considered atoms chemical species atoms changes artifactual structures analysis reveals 12 kj
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Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model

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