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

Abstract:

:The Ritz upper bound to eigenvalues of Hermitian operators is essential for many applications in science. It is a staple of quantum chemistry and physics computations. The lower bound devised by Temple in 1928 [G. Temple, Proc. R. Soc. A Math. Phys. Eng. Sci. 119, 276-293 (1928)] is not, since it converges too slowly. The need for a good lower-bound theorem and algorithm cannot be overstated, since an upper bound alone is not sufficient for determining differences between eigenvalues such as tunneling splittings and spectral features. In this paper, after 90 y, we derive a generalization and improvement of Temple's lower bound. Numerical examples based on implementation of the Lanczos tridiagonalization are provided for nontrivial lattice model Hamiltonians, exemplifying convergence over a range of 13 orders of magnitude. This lower bound is typically at least one order of magnitude better than Temple's result. Its rate of convergence is comparable to that of the Ritz upper bound. It is not limited to ground states. These results complement Ritz's upper bound and may turn the computation of lower bounds into a staple of eigenvalue and spectral problems in physics and chemistry.

authors

Martinazzo R,Pollak E

doi

10.1073/pnas.2007093117

subject

Has Abstract

pub_date

2020-07-14 00:00:00

pages

16181-16186

issue

28

eissn

0027-8424

issn

1091-6490

pii

2007093117

journal_volume

117

pub_type

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