Global ETD Search
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Showing 1 to 5 of 5 for “"explicit correlation"”.
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Exploration and Optimization of the One- and Many-particle Basis Sets in Modern Explicitly Correlated Electronic Structure
… either basis set extrapolation or the use of explicitly correlated wavefunctions that address the deficiencies of standard determinantal expansions at short interelectron distances in order to yield accurate electron correlation energies in molecules. Practical and robust explicitly correlated …
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Explicitly correlated Green's function methods for calculating electron binding energies
… set incompleteness error. An energy-dependent explicitly correlated (F12) formalism for Green's function is presented that achieves faster convergence to the basis set limit. The renormalized second-order Green's function method (NR2-F12) scales as iterative N^5 where N is the system size. …
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Explicitly Correlated Methods for Large Molecular Systems
… system as well as very slow convergence of the correlation energy with respect to the basis set size. Thus these methods are limited to small systems of up to a dozen atoms. The first of these issues can be efficiently resolved by exploiting the local nature of electron correlation effects while …
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Design and Evaluation of an AI-Driven Pipeline for Synthetic Tabular Data Generation
… excellence in regression tasks where preserving explicit correlation is essential. Importantly, this research provides strong empirical evidence that a trade-off between fidelity and privacy is not inevitable; it is possible to achieve both high fidelity and low privacy risk simultaneously. This …
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Thermal conductivity in organic semiconducting polymers
… this was an interesting topic on its own, no explicit correlation was found between persistence length in dilute solution and thermal conductivity in thin films with these examined samples. Previous research has also shown that doping these polymers could lead to a significant increase of …