期刊
PHYSICS AND CHEMISTRY OF LIQUIDS
卷 55, 期 3, 页码 281-290出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00319104.2016.1227812
关键词
Homonuclear diatomic molecules; electron density; quantum Monte Carlo; inhomogeneous electron liquid
资金
- University of Pisa (Fondi di Ateneo)
- University of Pisa [PRA_2016_46]
Variational quantum Monte Carlo ground-state electron densities have first been obtained for N2 at its equilibrium bond length, as well for the isoelectronic ions N_2 and C 2 at the same bond length. These have been used to calculate the electrostatic potentials at the nucleus for all three species. Using the Bright Wilson four-dimensional density, the groundstate energy has thus been reproduced. For N2, also the Thomas-Fermi and the von Weizscker kinetic energies have been calculated.
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