Journal
PHYSICAL REVIEW A
Volume 89, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.89.052519
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Funding
- Special Cluster Research Project of Genesis Research Institute, Inc
- Ministry of Education, Culture, Sports, Science and Technology, Japan [23225001, 24350005, 23350010]
- Grants-in-Aid for Scientific Research [26620013, 23225001, 23350010, 26102539, 25104721] Funding Source: KAKEN
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An electron-nucleus Colle-Salvetti-type correlation functional for multicomponent density-functional theory is proposed. We demonstrate that our correlation functional quantitatively reproduces the quantum mechanical effects of protons; the mean absolute deviation value is 2.8 millihartrees for the optimized structures of hydrogencontaining molecules, and the effective potential energy curve of the hydrogen molecule is well reproduced. Since this functional is derived without any unphysical assumption, the strategy taken in this development will be a promising recipe to make new functionals for the potentials of other particles' interactions, such as electron-positron and electron-muon.
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