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Accurate scaling functions of the scaled Schrödinger equation

Authors: Hiroshi Nakatsuji; Hiroyuki Nakashima; Yusaku I. Kurokawa;

Accurate scaling functions of the scaled Schrödinger equation

Abstract

The scaling function g of the scaled Schrödinger equation (SSE) is generalized to obtain accurate solutions of the Schrödinger equation (SE) with the free complement (FC) theory. The electron–nuclear and electron–electron scaling functions, giA and gij, respectively, are generalized. From the relations between SE and SSE at the inter-particle distances being zero and infinity, the scaling function must satisfy the collisional (or coalescent) condition and the asymptotic condition, respectively. Based on these conditions, general scaling functions are classified into “correct” (satisfying both conditions), “reasonable” (satisfying only collisional condition), and “approximate but still useful” (not satisfying collisional condition) classes. Several analytical scaling functions are listed for each class. Popular functions riA and rij belong to the reasonable class. The qualities of many electron–electron scaling functions are examined variationally for the helium atom using the FC theory. Although the complement functions of FC theory are produced generally from both the potential and kinetic operators in the Hamiltonian, those produced from the kinetic operator were shown to be less important than those produced from the potential operator. Hence, we used only the complement functions produced from the potential operator and showed that the correct-class gij functions gave most accurate results and the reasonable-class functions were less accurate. Among the examined correct and reasonable functions, the conventional function rij was worst in accuracy, although it was still very accurate. Thus, we have many potentially accurate “correct” scaling functions for use in FC theory to solve the SEs of atoms and molecules.

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Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Top 10%
Average
Top 10%
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