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International Journal of Quantum Chemistry
Article . 2021 . Peer-reviewed
License: Wiley Online Library User Agreement
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Fractional paradigms in quantum chemistry

Authors: Mohammad Mostafanejad;

Fractional paradigms in quantum chemistry

Abstract

AbstractThe realization of fractional quantum chemistry is presented. Adopting the integro‐differential operators of the calculus of arbitrary‐order, we develop a general framework for the description of quantum nonlocal effects in the complex electronic environments. After a brief overview of the historical and fundamental aspects of the calculus of arbitrary‐order, various classes of fractional Schrödinger equations are discussed and pertinent controversies and open problems around their applications to model systems are detailed. We provide a unified approach toward fractional generalization of the quantum chemical models such as Hartree–Fock and Kohn–Sham density functional theory and develop fractional variants of the fundamental molecular integrals and correlation energy. Furthermore, we offer various strategies for modeling static‐ and dynamic‐order quantum nonlocal effects through constant‐ and variable‐order fractional operators, respectively. Possible directions for future developments of fractional quantum chemistry are also outlined.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
3
Average
Average
Average
bronze