期刊
MOLECULAR PHYSICS
卷 111, 期 12-13, 页码 1744-1752出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.788741
关键词
ultracold polar molecules; LiSr; KRb; quantum Monte Carlo; fixed-node approximation; electron correlation; quantum simulations
资金
- US Army Research Office
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.
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