A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry.
J Chem Phys
; 151(18): 184104, 2019 Nov 14.
Article
em En
| MEDLINE
| ID: mdl-31731873
ABSTRACT
A generalization of the Schwarz bound employed to reduce the scaling of quantum-chemical calculations is introduced in the context of non-Hermitian methods employing complex-scaled basis functions. Non-Hermitian methods offer a treatment of molecular metastable states in terms of L2-integrable wave functions with complex energies, but until now, an efficient upper bound for the resulting electron-repulsion integrals has been unavailable due to the complications from non-Hermiticity. Our newly formulated bound allows us to inexpensively and rigorously estimate the sparsity in the complex-scaled two-electron integral tensor, providing the basis for efficient integral screening procedures. We have incorporated a screening algorithm based on the new Schwarz bound into the state-of-the-art complex basis function integral code by White, Head-Gordon, and McCurdy [J. Chem. Phys. 142, 054103 (2015)]. The effectiveness of the screening is demonstrated through non-Hermitian Hartree-Fock calculations of the static field ionization of the 2-pyridoxine 2-aminopyridine molecular complex.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2019
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Article