A sparse algorithm for the evaluation of
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Alán Aspuru-Guzik; Romelia Salomón-Ferrer; Brian Austin; William A. Lester Jr.
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Article
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2005
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John Wiley and Sons
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English
⚖ 164 KB
👁 2 views
## Abstract A new algorithm is presented for the sparse representation and evaluation of Slater determinants in the quantum Monte Carlo (QMC) method. The approach, combined with the use of localized orbitals in a Slater‐type orbital basis set, significantly extends the size molecule that can be tre