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The use of the Ewald summation technique for ionic systems has been criticized for its artificial periodicity and a few other artifacts which arise using this method. See ref 75.
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26
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0347611522
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There does not exist a symmetry factor of 1/2 in the evaluation of this long range correction factor
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There does not exist a symmetry factor of 1/2 in the evaluation of this long range correction factor.
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The optimized geometry of 5 Pt atoms in a singlet spin state has been used throughout the present study. Although a cluster of 5 Pt atoms has a septuplet ground state at the present level of theory, the singlet state has the greatest interaction with a methamol molecule.
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Previous TPPE studies have shown that only a single metal-substrate decoupled electronic state is observed when the surface is coated with multiple layers of methanol. Consequently, we have not included an image potential in these simulations as these results have shown that the excess electron is effectively screened from the metal surface at high coverage.
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60
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It is difficult to ascertain the absolute length of the response due to insufficient statistical sampling.
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0348241455
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note
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It is difficult to unambiguously fit the shortest time scale equilibrium response to either Gaussian or exponential dynamics. Using either functional form gives short time scale components on the order of 100 fs.
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