Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State†
نویسندگان
چکیده
منابع مشابه
The vibrational spectra of protonated water clusters: a benchmark for self-consistent-charge density-functional tight binding.
Proton transfers are involved in many chemical processes in solution and in biological systems. Although water molecules have been known to transiently facilitate proton transfers, the possibility that water molecules may serve as the "storage site" for proton in biological systems has only been raised in recent years. To characterize the structural and possibly the dynamic nature of these prot...
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We predict structures and energies of water clusters containing up to 100 waters with tight-binding density functional theory (DFTB). A per-hydrogen-bond energy correction is found to correct for systematic errors in the DFTB cluster energies. We compare the DFTB structures and energies to density functional theory (DFT) calculations and to the most accurate wave function theoretical (WFT) valu...
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We explore the generalization to the helical case of the classical Ewald method, the harbinger of all modern self-consistent treatments of waves in crystals, including ab initio electronic structure methods. Ewald-like formulas that do not rely on a unit cell with translational symmetry prove to be numerically tractable and able to provide the crucial component needed for coupling objective mol...
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A detailed treatment of a confined relativistic atom, needed as an initial step for the parametrization of the self-consistent-charge density-functional tight-binding method, is presented and discussed. The required one-component quantities, i.e., orbital energies, orbital wave functions, and Hubbard parameters, are obtained by weighted averaging of the corresponding numbers determined for the ...
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The Hubbard-type tight-binding ~TB! Hamiltonian is generalized to incorporate effects of charge transfer efficiently into the TB ~Slater-Koster-type! parameters. The generalization is such that charge transfer as well as Madelung-type interactions are included in a self-consistent manner. In particular, the intrasite Coulomb interactions of our Hubbard Hamiltonian are calculated from the chemic...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2007
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp070308d