| Literature DB >> 19113607 |
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