A self-consistent GW approach to the van der Waals potential for a helium dimer

作者：Shoji Toru; Kuwahara Riichi; Ono Shota; Ohno Kaoru^*

来源：Physical Chemistry Chemical Physics, 2016, 18(35): 24477-24483.

DOI：10.1039/c6cp04678a

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 angstrom, which is somewhat larger than the local density approximation result, 2.40 angstrom, and is closer to previous quantum chemistry results. The expectation value for the interatomic distance, calculated by solving the Schrodinger equation for the two nuclei problem using the BO potential energy curve, is 30 angstrom, which is smaller but of the same order as previous experimental and theoretical results.

• 出版日期2016