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Efficient algorithm for asymptotics-based configuration-interaction methods and electronic structure of transition metal atoms
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact Schrödinger eigenstates in the limit of fixed electron number and large nuclear charge. Here we develop, implement, …