Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework

The Journal of Chemical Physics
Chet SwalinaSharon Hammes-Schiffer

Abstract

The nuclear-electronic orbital explicitly correlated Hartree-Fock (NEO-XCHF) approach is extended and applied to the positronic systems PsH, LiPs, and e(+)LiH. In this implementation, all electrons and positrons are treated quantum mechanically, and all nuclei are treated classically. This approach utilizes molecular orbital techniques with Gaussian basis sets for the electrons and positrons and includes electron-positron correlation with explicitly correlated Gaussian-type geminal functions. An efficient strategy is developed to reduce the number of variational parameters in the NEO-XCHF calculations. The annihilation rates, electron and positron densities, and electron-positron contact densities are compared to available results from higher-level calculations. Our analysis illustrates that the NEO-XCHF method produces qualitative to semi-quantitative results for these properties at a relatively low computational cost by treating only the essential electron-positron correlation explicitly. The NEO-HF method, which does not include explicit correlation and therefore is extremely efficient, is found to provide qualitatively accurate electron-positron contact densities for the e(+)LiH system but not for the LiPs system. Thus, the...Continue Reading

References

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Jul 23, 2004·The Journal of Chemical Physics·Sergiy Bubin, Ludwik Adamowicz
Aug 18, 2006·The Journal of Physical Chemistry. a·Chet SwalinaSharon Hammes-Schiffer
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Apr 20, 2007·The Journal of Physical Chemistry. a·Michael V PakSharon Hammes-Schiffer
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Jul 16, 2008·The Journal of Chemical Physics·Arindam ChakrabortySharon Hammes-Schiffer
Nov 13, 2008·Physical Review Letters·Arindam ChakrabortySharon Hammes-Schiffer
Dec 3, 2008·The Journal of Chemical Physics·Arindam Chakraborty, Sharon Hammes-Schiffer
Oct 2, 2009·The Journal of Chemical Physics·Arindam ChakrabortySharon Hammes-Schiffer
Oct 10, 2009·The Journal of Chemical Physics·Yukiumi KitaRichard J Needs
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Aug 10, 2011·The Journal of Chemical Physics·Yukiumi KitaRichard J Needs
Sep 13, 2011·Journal of Chemical Theory and Computation·Andrew SirjoosinghSharon Hammes-Schiffer

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Citations

Dec 15, 2015·Journal of Chemical Theory and Computation·Benjamin H EllisArindam Chakraborty
May 28, 2016·The Journal of Physical Chemistry. a·Mikko NummelaMasanori Tachikawa
Jun 9, 2018·Physical Chemistry Chemical Physics : PCCP·Mohammad Goli, Shant Shahbazian
Jan 27, 2018·Physical Chemistry Chemical Physics : PCCP·Milad RaykaShant Shahbazian
Sep 19, 2019·Journal of Molecular Modeling·José M RodasAndrés Reyes
Apr 24, 2017·The Journal of Chemical Physics·Masumeh Gharabaghi, Shant Shahbazian
Jan 3, 2019·The Journal of Chemical Physics·A R Swann, G F Gribakin
Aug 24, 2019·The Journal of Chemical Physics·Fabijan Pavošević, Sharon Hammes-Schiffer
Nov 16, 2021·ACS Omega·Maya OzakiMasanori Tachikawa

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Software Mentioned

ECG
GENOPT
HF
SVM
XCHF
NEO

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