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Quantum Monte Carlo study of the first-row atoms and ions
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10.1063/1.3554625
/content/aip/journal/jcp/134/8/10.1063/1.3554625
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/8/10.1063/1.3554625

Figures

Image of FIG. 1.
FIG. 1.

Percentages of the correlation energy (% CE) retrieved for single-determinant Slater-Jastrow (SJ) and Slater-Jastrow-backflow (SJBF) wave functions using mean absolute deviation minimization (MADmin) and energy minimization (Emin).

Image of FIG. 2.
FIG. 2.

Percentages of the correlation energy (% CE) retrieved for each atom within VMC and DMC. Chemical accuracy is achieved for Li–N and Ne at the DMC level.

Image of FIG. 3.
FIG. 3.

Percentages of the correlation energy (% CE) retrieved for each ion within VMC and DMC. Chemical accuracy is achieved for Li+–O+ at the DMC level. The values for F+ and Ne+ are within statistical uncertainty of chemical accuracy.

Image of FIG. 4.
FIG. 4.

Errors in the ionization potentials (Δ = IPcalc −IPref) for the first-row atoms obtained at the VMC and DMC levels compared to those from FCI-QMC, CCSD excitation, and CCSD-F12-HLC. The reference values are taken from Ref. 19. The shaded region represents chemical accuracy.

Tables

Generic image for table
Table I.

VMC variances for single-determinant (SD) and multideterminant (MD) Slater-Jastrow (SJ) and Slater-Jastrow-backflow (SJBF) wave functions. All variances are in atomic units and the numbers in parentheses indicate the statistical uncertainty in the last digit shown.

Generic image for table
Table II.

VMC and DMC energies of the first-row atoms and ions. Also included are Hartree–Fock energies E HF calculated using ATSP2K (Ref. 5), the reference energies E ref (Refs. 18 and 19), the correlation energies , and the percentage of the correlation energy recovered at the VMC level (VMC-corr%) and DMC level (DMC-corr%). All energies are in atomic units and the numbers in parentheses indicate the statistical uncertainty in the last digit shown.

Generic image for table
Table III.

Comparison of the mean deviation (), mean absolute deviation (), and maximum deviation (Δmax) of the ionization potentials obtained from several electronic structure methods. Deviations are from the reference nonrelativistic, clamped point nucleus values of Ref. 19. Averages were taken over Li–Ne, unless otherwise indicated. All values are in electron volts and the numbers in parentheses indicate the statistical uncertainty, if present, in the last digit shown.

Generic image for table
Table IV.

Scalar relativistic terms: mass-velocity (MV), electron–nucleus Darwin (D1), two-electron Darwin (D2), spin–spin contact interaction (SSC), retardation (Ret), and mass-polarization (MP) energies calculated at the DMC level. Values from the literature are given for Li, Li+, Be, and Be+. All values are in atomic units and the numbers in parentheses give the statistical uncertainty in the last digit shown.

Generic image for table
Table V.

One-electron expectation values: electron moments for −2 ⩽ n ⩽ 3 and electron density at the coalescence point 〈δ(r i )〉, summed over all electrons i. All values are in atomic units and the numbers in parentheses indicate the statistical uncertainty in the last digit shown.

Generic image for table
Table VI.

Two-electron expectation values: interelectronic moments for −2 ⩽ n ⩽ 3, the electron-pair density at the coalescence point 〈δ(r ij )〉, and the mass-polarization term , summed over all electron pairs ij. All values are in atomic units and the numbers in parentheses indicate the statistical uncertainty in the last digit shown.

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/content/aip/journal/jcp/134/8/10.1063/1.3554625
2011-02-24
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum Monte Carlo study of the first-row atoms and ions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/8/10.1063/1.3554625
10.1063/1.3554625
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