Relaxed Hartree-Fock (RxHF) Approach to use ab-initio Quantum Computation for Bigger Systems

Bag, Arijit (2020) Relaxed Hartree-Fock (RxHF) Approach to use ab-initio Quantum Computation for Bigger Systems. In: Emerging Issues in Science and Technology Vol. 4. B P International, pp. 1-8. ISBN 978-93-89816-55-6

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Abstract

The Application of ab-initio quantum theory is restricted for bigger systems due to huge computation
costs. In this work a new approach is described which allows us to apply an ab-initio quantum
method for bigger systems. It is shown that the dynamical electron correlation may be achieved by
relaxing Pauli’s exclusion principle partially. Thus, a restricted Hartree-Fock electron configuration
may be considered as a perturbed system of the exact configuration. Using this physical concept,
the matrix elements of the relaxation operators are constructed. Projecting this relaxation operator
on to Hartree-Fock wave function gives dynamical electron correlation energy directly. This method is
simple and implemented successfully for azulene and its chloride derivative to predict their absorption
spectra.

Item Type: Book Section
Subjects: Science Global Plos > Multidisciplinary
Depositing User: Unnamed user with email support@science.globalplos.com
Date Deposited: 27 Nov 2023 04:34
Last Modified: 27 Nov 2023 04:34
URI: http://ebooks.manu2sent.com/id/eprint/2228

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