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We present an approach for generating local numerical basis sets of improvingaccuracy for first-principles nanoplasmonics simulations within time-dependentdensity functional theory. The method is demonstrated for copper, silver, andgold nanoparticles that are of experimental interest but computationallydemanding due to the semi-core d-electrons that affect their plasmonicresponse. The basis sets are constructed by augmenting numerical atomic orbitalbasis sets by truncated Gaussian-type orbitals generated by thecompleteness-optimization scheme, which is applied to the photoabsorptionspectra of homoatomic metal atom dimers. We obtain basis sets of improvingaccuracy up to the complete basis set limit and demonstrate that theperformance of the basis sets transfers to simulations of larger nanoparticlesand nanoalloys as well as to calculations with various exchange-correlationfunctionals. This work promotes the use of the local basis set approach ofcontrollable accuracy in first-principles nanoplasmonics simulations andbeyond.

Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets