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- W2397503464 abstract "We demonstrate that, if a wave function’s truncated expansion is small, then the standard excited states computational method, of optimizing one “root” of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions." @default.
- W2397503464 created "2016-06-24" @default.
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- W2397503464 date "2016-01-01" @default.
- W2397503464 modified "2023-10-16" @default.
- W2397503464 title "Computing correct truncated excited state wavefunctions" @default.
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- W2397503464 doi "https://doi.org/10.1063/1.4968633" @default.
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