Accurate reproduction of strongly repulsive interatomic potentials

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http://hdl.handle.net/10138/313899

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Lehtola , S 2020 , ' Accurate reproduction of strongly repulsive interatomic potentials ' , Physical Review A , vol. 101 , no. 3 , 032504 . https://doi.org/10.1103/PhysRevA.101.032504

Title: Accurate reproduction of strongly repulsive interatomic potentials
Author: Lehtola, Susi
Contributor: University of Helsinki, Department of Chemistry
Date: 2020-03-05
Language: eng
Number of pages: 7
Belongs to series: Physical Review A
ISSN: 2469-9926
URI: http://hdl.handle.net/10138/313899
Abstract: Knowledge of the repulsive behavior of potential energy curves V (R) at R -> 0 is necessary for understanding and modeling irradiation processes of practical interest. V (R) is in principle straightforward to obtain from electronic structure calculations; however, commonly used numerical approaches for electronic structure calculations break down in the strongly repulsive region due to the closeness of the nuclei. In this work, we show by comparison to fully numerical reference values that a recently developed procedure [S. Lehtola, J. Chem. Phys. 151, 241102 (2019)] can be employed to enable accurate linear combination of atomic orbitals calculations of V (R) even at small R by a study of the seven nuclear reactions He-2 (sic) Be, HeNe (sic) Mg, Ne-2 (sic) Ca, HeAr (sic) Ca, MgAr (sic) Zn, Ar-2 (sic) Kr, and NeCa (sic) Zn.
Subject: 1ST-PRINCIPLES SIMULATION
COLLISION CASCADES
RANGE PARAMETERS
HEAVY-IONS
MINIMIZATION
CHEMISTRY
ENERGIES
CURVES
ATOMS
116 Chemical sciences
114 Physical sciences
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