Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation

Blending the good performance of the global hybrid PBE0 functional at short-range and the dual-hybrid dRPA75 functional at long range, we propose a new range-separated direct random phase approximation (dRPA75rs), which considerably improves on the accuracy of the calculated reaction energies and ba...

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Published inJournal of chemical theory and computation Vol. 15; no. 12; pp. 6678 - 6687
Main Authors Mezei, Pál D, Kállay, Mihály
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 10.12.2019
Subjects
Approximation
Atomizing
Electron gas
Mathematical analysis
Perturbation theory
Polarization (spin alignment)
Transition metals
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Abstract Blending the good performance of the global hybrid PBE0 functional at short-range and the dual-hybrid dRPA75 functional at long range, we propose a new range-separated direct random phase approximation (dRPA75rs), which considerably improves on the accuracy of the calculated reaction energies and barrier heights compared to the parent approaches and provides a good description of noncovalent interactions without any dispersion correction. We also combine the new scheme with spin-component scaling (SCS-dRPA75rs), which enables the accurate calculation of energy differences for processes involving electron pair breaking, such as atomization. The new method scaling as the fourth power of the system size shows a balanced performance on a broad test set involving radicals, transition metal atoms, and heavy atoms, which makes it competitive with the best double-hybrid functionals based on the second-order perturbation theory. According to the results for the homogeneous electron gas, our dRPA75rs method expectedly gives errors for metallic systems similar to the dRPA approach with an additional error cancellation in the case of partial spin polarization.
AbstractList Blending the good performance of the global hybrid PBE0 functional at short-range and the dual-hybrid dRPA75 functional at long range, we propose a new range-separated direct random phase approximation (dRPA75rs), which considerably improves on the accuracy of the calculated reaction energies and barrier heights compared to the parent approaches and provides a good description of noncovalent interactions without any dispersion correction. We also combine the new scheme with spin-component scaling (SCS-dRPA75rs), which enables the accurate calculation of energy differences for processes involving electron pair breaking, such as atomization. The new method scaling as the fourth power of the system size shows a balanced performance on a broad test set involving radicals, transition metal atoms, and heavy atoms, which makes it competitive with the best double-hybrid functionals based on the second-order perturbation theory. According to the results for the homogeneous electron gas, our dRPA75rs method expectedly gives errors for metallic systems similar to the dRPA approach with an additional error cancellation in the case of partial spin polarization.
Author Kállay, Mihály
Mezei, Pál D
AuthorAffiliation Department of Chemistry
Budapest University of Technology and Economics
Department of Physical Chemistry and Materials Science
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/31693355$$D View this record in MEDLINE/PubMed
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Snippet Blending the good performance of the global hybrid PBE0 functional at short-range and the dual-hybrid dRPA75 functional at long range, we propose a new...
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SubjectTerms Approximation
Atomizing
Electron gas
Mathematical analysis
Perturbation theory
Polarization (spin alignment)
Transition metals
Title Construction of a Range-Separated Dual-Hybrid Direct Random Phase Approximation
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