Metallic bonding due to correlations: A quantum chemical ab-initio calculation of the cohesive energy of mercury
arXiv:cond-mat/0409388 · doi:10.1016/j.cplett.2004.06.118
Abstract
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations. We determine the cohesive energy of solid mercury within an ab-initio many-body expansion for the correlation part. Electronic correlations in the shell contribute about half to the cohesive energy. Relativistic effects are found to be very important. Very good agreement with the experimental value is obtained.
4 pages, 1 figure