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Linear-scaling fixed-node diffusion quantum Monte Carlo: Accounting for the nodal information in a density matrix-based scheme
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10.1063/1.2884920
/content/aip/journal/jcp/128/13/10.1063/1.2884920
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/13/10.1063/1.2884920
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Figures

Image of FIG. 1.
FIG. 1.

Total CPU times (a) and CPU times for the construction of the density (b) vs number of electrons for 1000 sampling steps of one random walker using AEMs; the standard routine for the LU factorization is used. Basis functions and correlation factor are evaluated with ; the SCF density matrix is truncated with respect to .

Image of FIG. 2.
FIG. 2.

Total CPU times (a) and CPU times for the construction of the density (b) vs number of electrons for 1000 sampling steps of one random walker using SEMs. Basis functions and correlation factor are evaluated with ; the SCF density matrix is truncated with respect to .

Image of FIG. 3.
FIG. 3.

Scheme of the simultaneous multiplication of five matrices exhibiting the same sparse structure with matrix (“5-in-1”): .

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/content/aip/journal/jcp/128/13/10.1063/1.2884920
2008-04-01
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Linear-scaling fixed-node diffusion quantum Monte Carlo: Accounting for the nodal information in a density matrix-based scheme
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/13/10.1063/1.2884920
10.1063/1.2884920
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