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Showing 1 to 3 of 3 for “"wave function theory"”.
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Improving first principles-based methods for correlated materials modeling
… its inception, the widespread use of density functional theory (DFT) as a cost-effective tool for determining the electronic structure of matter has continued to grow in most scientific fields. However, the mean-field description offered by semi-local approximations to the exchangecorrelation …
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It's Not a SKZCAM! Accurate Surface Chemistry at Low Cost
… will require going beyond the standard density functional theory (DFT) to methods like coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. However, the high computational cost of CCSD(T) typically necessitates the use of embedded cluster models, where the …