Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets
نویسندگان
چکیده
منابع مشابه
Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets.
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basi...
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A two-electron basis-set completeness profile is proposed by analogy with the one-electron profile introduced by D. P. Chong (Can J Chem 1995, 73, 79). It is defined as Y(α, β) = ∑m ∑n〈Gα(1)Gβ(2)|(1/r12)| m(1) n(2)〉〈 m(1) n(2)|r12|Gα(1)Gβ(2)〉 and motivated by the expression for the basis-set truncation correction that occurs in the framework of explicitly correlated methods. The two-electron ba...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4913739