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Interpolating Hamiltonians in chemical compound...
Journal article

Interpolating Hamiltonians in chemical compound space

Abstract

We analyze the Hamiltonian‐interpolating schemes in chemical compound space. We show that if one allows for system‐dependent information there are trivial solutions to this problem that allow to linearly interpolate between any two given iso‐electronic Hamiltonians. If, on the other hand, one do not use any information about the system's Hamiltonians, we prove that there are no system‐independent multiplicative interpolating procedures that …

Authors

Miranda‐Quintana RA; Ayers PW

Journal

International Journal of Quantum Chemistry, Vol. 117, No. 14,

Publisher

Wiley

Publication Date

July 18, 2017

DOI

10.1002/qua.25384

ISSN

0020-7608