Literature DB >> 19113607

How accurately does the free complement wave function of a helium atom satisfy the Schrödinger equation?

Hiroyuki Nakashima1, Hiroshi Nakatsuji.   

Abstract

The local energy defined by Hpsi/psi must be equal to the exact energy E at any coordinate of an atom or molecule, as long as the psi under consideration is exact. The discrepancy from E of this quantity is a stringent test of the accuracy of the calculated wave function. The H-square error for a normalized psi, defined by sigma2 identical with psi|(H-E)2|psi, is also a severe test of the accuracy. Using these quantities, we have examined the accuracy of our wave function of a helium atom calculated using the free complement method that was developed to solve the Schrödinger equation. Together with the variational upper bound, the lower bound of the exact energy calculated using a modified Temple's formula ensured the definitely correct value of the helium fixed-nucleus ground state energy to be -2.903,724,377,034,119,598,311,159,245, 194,4 a.u., which is correct to 32 digits.

Entities:  

Year:  2008        PMID: 19113607     DOI: 10.1103/PhysRevLett.101.240406

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  3 in total

1.  Lower bounds to eigenvalues of the Schrödinger equation by solution of a 90-y challenge.

Authors:  Rocco Martinazzo; Eli Pollak
Journal:  Proc Natl Acad Sci U S A       Date:  2020-06-29       Impact factor: 11.205

2.  Lower Bounds for Coulombic Systems.

Authors:  Eli Pollak; Rocco Martinazzo
Journal:  J Chem Theory Comput       Date:  2021-02-26       Impact factor: 6.006

3.  Lower Bounds for Nonrelativistic Atomic Energies.

Authors:  Robbie T Ireland; Peter Jeszenszki; Edit Mátyus; Rocco Martinazzo; Miklos Ronto; Eli Pollak
Journal:  ACS Phys Chem Au       Date:  2021-09-20
  3 in total

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