TY - JOUR

T1 - An algorithm for calculating the Bethe logarithm for small molecules with all-electron explicitly correlated Gaussian functions

AU - Palikot, Ewa

AU - Stanke, Monika

AU - Adamowicz, Ludwik

N1 - Funding Information:
This work has been supported by the Polish National Science Centre; grant DEC-2013/10/E/ST4/00033. This work has been also supported by a grant from the National Science Foundation; Grant No. 1856702. The authors are grateful to the University of Arizona Research Computing for providing computational resources for this work.
Funding Information:
This work has been supported by the Polish National Science Centre ; grant DEC-2013/10/E/ST4/00033 . This work has been also supported by a grant from the National Science Foundation ; Grant No. 1856702 . The authors are grateful to the University of Arizona Research Computing for providing computational resources for this work.
Publisher Copyright:
© 2020 Elsevier B.V.

PY - 2020/10/16

Y1 - 2020/10/16

N2 - An algorithm for calculating the Bethe logarithm, which is a part of the leading quantum electrodynamics energy correction, for the ground states of light molecules with an arbitrary number of electrons is derived and tested. The tests concern small atoms and one- and two-electron dihydrogen molecular systems. All-electron explicitly correlated Gaussian functions are used in the calculations. Next, the approach is employed to calculate the Bethe logarithm for the LiH molecule. These are the first calculations of the logarithm for a four-electron system. The method developed in this work allows to extend the Bethe-logarithm calculations to a wider range of molecules.

AB - An algorithm for calculating the Bethe logarithm, which is a part of the leading quantum electrodynamics energy correction, for the ground states of light molecules with an arbitrary number of electrons is derived and tested. The tests concern small atoms and one- and two-electron dihydrogen molecular systems. All-electron explicitly correlated Gaussian functions are used in the calculations. Next, the approach is employed to calculate the Bethe logarithm for the LiH molecule. These are the first calculations of the logarithm for a four-electron system. The method developed in this work allows to extend the Bethe-logarithm calculations to a wider range of molecules.

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U2 - 10.1016/j.cplett.2020.137859

DO - 10.1016/j.cplett.2020.137859

M3 - Article

AN - SCOPUS:85089463482

VL - 757

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 137859

ER -