Výsledky vyhledávání - "Head-Gordon M"

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Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions

Autor: Heindel, J. P., Kim, L., Head-Gordon, M., Head-Gordon, T.

This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. W

Externí odkaz: http://arxiv.org/abs/2410.08286

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Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis

Autor: Das, A. K., Urban, L., Leven, I., Loipersberger, M., Aldossary, A., Head-Gordon, M., Head-Gordon, T.

Given the piecewise approach to modeling intermolecular interactions for force fields, they can be difficult to parameterize since they are fit to data like total energies that only indirectly connect to their separable functional forms. Furthermore,

Externí odkaz: http://arxiv.org/abs/1905.07816

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Analysis of multi-configuration Kohn-Sham methods

Autor: Kurzweil, Yair, Head-Gordon, M.

We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to this case, we construct the proper interacting and non-interacting ener

Externí odkaz: http://arxiv.org/abs/0812.1207

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