Investigating the volume maximizing the probability of finding ν electrons from variational monte carlo data' - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Theoretical and Computational Chemistry Année : 2005

Investigating the volume maximizing the probability of finding ν electrons from variational monte carlo data'

Résumé

An algorithm is introduced for the search of a volume, in the three-dimensional space, which maximizes the probability of finding να up electrons and ν β down electrons inside the volume, all the other electrons being outside of it. This search is performed after a Variational Monte Carlo sampling of the N-particle density generated by the wave function.
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Dates et versions

hal-02457724 , version 1 (28-01-2020)

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Anthony Scemama. Investigating the volume maximizing the probability of finding ν electrons from variational monte carlo data'. Journal of Theoretical and Computational Chemistry, 2005, 04 (02), pp.397-409. ⟨10.1142/S0219633605001581⟩. ⟨hal-02457724⟩
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