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Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus
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10.1063/1.3644964
/content/aip/journal/jcp/135/13/10.1063/1.3644964
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/13/10.1063/1.3644964

Figures

Image of FIG. 1.
FIG. 1.

Distribution of ZV VMC samples for the Ne atom using different estimators. Red dashed line: ACS estimator. Blue dotted line : Q 1. Green dashed–dotted line: Q 2. Black full line: Q 3. The vertical line near 620 a.u. shows the mean value.

Tables

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Table I.

VMC expectation values for the contact density using different estimators, with Hartree-Fock trial wave functions. Statistical uncertainties in the last figures are shown in parentheses. All quantities in atomic units (a.u.).

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Table II.

Expectation values for the contact density using explicitly correlated trial wave functions. ZV and ZV(ZB) calculations use the Q 3 estimator (Eq. (24)). Statistical uncertainties in the last figures are shown in parentheses. All quantities in atomic units (a.u.).

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Table III.

Results of QMC calculations of the electron-nucleus contact density from the literature. Statistical uncertainties in the last figures are shown in parentheses. All quantities in atomic units (a.u.).

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/content/aip/journal/jcp/135/13/10.1063/1.3644964
2011-10-06
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/13/10.1063/1.3644964
10.1063/1.3644964
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