Binding energies of positronium fluoride and positronium bromide by the model potential quantum Monte Carlo method

Schrader, D. M.; Yoshida, Takashi; Iguchi, Kaoru

doi:10.1063/1.464710

Cited by 62 publications

(26 citation statements)

References 37 publications

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“…167 In some cases as for PsCl, positrons have been included in the same way as electrons. 168 Calculations of energies for the 2 D and 2 F states of atomic Sc and Y illustrate the accuracies obtained in fixed-node diffusion quantum Monte Carlo calculations using simple effective potentials. In these fixed-node calculations 165 the computed excitation energies for the transitions between the two states were 1.5(3) and 1.4(2) eV respectively for Sc and Y.…”

Section: Quantum Monte Carlo Methodsmentioning

confidence: 99%

Electron Correlation Effects in Molecules

Raghavachari¹,

1996

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There has been dramatic progress in the development of electron correlation techniques for the accurate treatment of the structures and energies of molecules. In this review, we give brief and somewhat qualitative descriptions of the different methods that have been developed in recent years. We also discuss the range of applicability as well as the limitations of the methods with a few selected examples. We focus particular attention on electron correlation methods which start from a Hartree-Fock wave function since such singleconfiguration-based approaches are most easily extended to larger molecules. Multiconfiguration-based correlation techniques are considered briefly. We also present a fairly thorough account of the recent developments and applications using novel quantum Monte Carlo approaches.

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Section: Quantum Monte Carlo Methodsmentioning

confidence: 99%

Electron Correlation Effects in Molecules

Raghavachari¹,

1996

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“…[6][7][8][9][10][11][12][13][14][15] Theoretical analyses of positronic compounds have shown that an accurate description of correlation effects, especially electron-positron correlation, is indispensable for obtaining reliable values of the PA and other properties. [6][7][8][9][10][11][12][13][14][15] For example, Hartree-Fock theory gives too small a binding energy for Ps and too small a PA for even the simplest positronic compound, [H − ;e + ]. 9 Conventional quantum chemical approaches based on ab initio molecular orbital methods such as many-body perturbation theory 10 and CI methods, 9 etc., a) Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides

Kita

Tachikawa²,

Towler³

et al. 2011

The Journal of Chemical Physics

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Quantum Monte Carlo methods are used to investigate the binding of a positron to the alkali-metal hydrides, XH (X = Na and K). We obtain positron affinities for the NaH and KH molecules of 1.422(10) eV and 2.051(39) eV, respectively. These are considerably larger than the previous results of 1.035 eV and 1.273 eV obtained from multireference single- and double-excitation configuration interaction calculations. Together with our previous results for [LiH;e(+)] [Y. Kita et al., J. Chem. Phys. 131, 134310 (2009)], our study confirms the strong correlation between the positron affinity and dipole moment of alkali-metal hydrides.

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“…7,8 In each of these computations electrons in the core region have been represented by ab initio core model potential ͑MP͒, 9 and only electrons in the valence space and a positron have been treated explicitly.…”

Section: Introductionmentioning

confidence: 99%