New Formulas for Lower Bounds to Expectation Values
- 5 July 1969
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 183 (1) , 142-147
- https://doi.org/10.1103/physrev.183.142
Abstract
Two new formulas are presented for rigorous lower bounds to the true quantum-mechanical expectation value of an arbitrary positive Hermitian operator. These formulas strengthen and extend previous results while requiring relatively simple additional matrix elements. Illustrative numerical applications are made at two levels of approximation to various one- and two-electron properties, powers of and , in the normal helium atom.
Keywords
This publication has 24 references indexed in Scilit:
- Upper Bounds for Errors of Expectations in the Few-Body ProblemPhysical Review B, 1967
- Error Bounds for Expectation ValuesThe Journal of Chemical Physics, 1966
- Error Bounds for Approximations to Expectation Values of Unbounded OperatorsJournal of Mathematical Physics, 1966
- Upper and Lower Bounds on the Matrix Elements of an Arbitrary Bounded OperatorJournal of Mathematical Physics, 1964
- Accuracy of Calculated Atomic and Molecular PropertiesPublished by Elsevier ,1964
- Error Bounds for Expectation ValuesReviews of Modern Physics, 1963
- Limits of Error for the Electron Density, Spin Density, and Atomic Form Factor in Quantum-Mechanical CalculationsPhysical Review B, 1963
- Die Bedeutung des Energievergleiches für die Güte einer NäherungslösungZeitschrift für Naturforschung A, 1961
- Quantum Theory of Electronic Structure of MoleculesAnnual Review of Physical Chemistry, 1960
- Ground State of the Helium Atom. IIPhysical Review B, 1959