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Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Theory and applications of generalized Pipek--Mezey Wannier functions
Elvar Ö. Jónsson, Susi Lehtola, Martti Puska +1
The theory for the generation of Wannier functions within the generalized Pipek--Mezey approach [Lehtola, S.; Jónsson, H. J. Chem. Theory Comput. 2014, 10, 642] is presented and an…
Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets
Tuomas P. Rossi, Susi Lehtola, Arto Sakko +2
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theo…