Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
Shi Guo, Michal Bajdich, Luboš Mitáš +1 more
Heteronuclear dimers are of significant interest to experiments seeking to exploit ultracold polar molecules in a number of novel ways, including precision measurement, quantum computing and quantum simulation. We calculate highly accurate Born–Oppenheimer total energies and electric dipole moments as a function of internuclear separation for two such dimers, LiSr and KRb. We apply fully correlated, high-accuracy quantum Monte Carlo methods for evaluating these molecular properties in a many-body framework. We use small-core effective potentials combined with multi-reference Slater–Jastrow trial wave functions to provide accurate nodes for the fixed-node diffusion Monte Carlo method. For reference and comparison, we calculate the same properties with Hartree–Fock and with restricted Configuration Interaction methods, and carefully assess the impact of the recovered many-body correlations on the calculated quantities. For LiSr, we find a highly non-linear dipole moment curve, which may make this molecule’s dipole moment tunable through vibrational state control.
arXiv:1301.1723•Molecular Physics•Jun 18, 2013•9 citations