A self-consistent GW approach to the van der Waals potential for a helium dimer. Issue 35 (19th August 2016)

• Record Type: Journal Article
• Authors: Shoji, Toru; Kuwahara, Riichi; Ono, Shota; Ohno, Kaoru
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 35(2016)
• Page Start: 24477
• Page End: 24483
• Publication Date: 2016-08-19
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp04678a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The harmonic approximation breaks down in the GW approximation and a very long tail appears in the He–He nuclear probability density. Abstract : van der Waals interaction between two helium (He) atoms is studied by calculating the total energy as a function of the He–He distance within the self-consistent GW approximation, which is expected to behave correctly in the long wavelength limit. In the Born–Oppenheimer (BO) approximation, the pair potential curve has its minimum value at 2.87 Å, which is somewhat larger than the local density approximation result, 2.40 Å, and is closer to previous quantum chemistry results. The expectation value for the interatomic distance, calculated by solving the Schrödinger equation for the two nuclei problem using the BO potential energy curve, is 30 Å, which is smaller but of the same order as previous experimental and theoretical results.