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Issue 13, 2018
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Long-range corrected density functional through the density matrix expansion based semilocal exchange hole

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Abstract

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation. In this regard, the exchange hole derived from the density matrix expansion has gained attention due to its fulfillment of some of the desired exact constraints. Thus, the new long-range corrected density functional proposed here combines the meta generalized gradient approximation level exchange functional designed from the density matrix expansion based exchange hole coupled with the ab initio Hartree–Fock exchange through the range separation of the Coulomb interaction operator using the standard error function technique. Then, in association with the Lee–Yang–Parr correlation functional, the assessment and benchmarking of the above newly constructed range-separated functional with various well-known test sets shows its reasonable performance for a broad range of molecular properties, such as thermochemistry, non-covalent interaction and barrier heights of the chemical reactions.

Graphical abstract: Long-range corrected density functional through the density matrix expansion based semilocal exchange hole

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Publication details

The article was received on 31 Jan 2018, accepted on 06 Mar 2018 and first published on 06 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00717A
Citation: Phys. Chem. Chem. Phys., 2018,20, 8991-8998
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    Long-range corrected density functional through the density matrix expansion based semilocal exchange hole

    B. Patra, S. Jana and P. Samal, Phys. Chem. Chem. Phys., 2018, 20, 8991
    DOI: 10.1039/C8CP00717A

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