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Passing the several billion limit in FCI calculations on a mini-computer. A norm-consistent zero CI threshold estimate within the dynamic CI approach

✍ Scribed by Alexander O. Mitrushenkov; Yuri Yu. Dmitriev

Book ID: 103031218
Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 325 KB
Volume: 235
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00087-k

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Passing the several billions limit in FC

Passing the several billions limit in FCI calculations on a mini-computer

✍ Alexander O. Mitrushenkov 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 598 KB

An efficient realization of a determinant-based algorithm for the large full configuration interaction (FCI) problem is presented, it effectively exploits the sparsity of the CI vector. Within this technique we reproduced the one billion calculation for the 'S ground state of the Mg atom on a Spare