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Title: Development of Colle-Salvetti type electron-nucleus correlation functional for MC-DFT

A Colle-Salvetti type electron-nucleus correlation functional for multicomponent density-functional theory is proposed. We demonstrate that our correlation functional quantitatively reproduces the quantum nuclear effects of protons; the mean absolute deviation value is 2.8 millihartrees for the optimized structure of hydrogen-containing molecules. We also show other practical calculations with our new electron-deuteron and electron-triton correlation functionals. 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.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Chemistry and Biomolecuar Science, Faculty of Engineering, Gifu University, Yanagido 1-1, Gifu 501-1193 (Japan)
  2. Fuel Cell Nanomaterials Center, University of Yamanashi, Miyamae-cho 6-43, Kofu 400-0021 (Japan)
  3. Quqnatum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa, Yokohama 236-0027 (Japan)
Publication Date:
OSTI Identifier:
22499170
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; DENSITY FUNCTIONAL METHOD; DEUTERONS; ELECTRON-NUCLEON INTERACTIONS; ELECTRONS; HYDROGEN; MOLECULES; PROTONS; TRITONS; TRITURUS