Buendía E, Gálvez F J, Maldonado P, Sarsa A
Departamento de Física Atómica Molecular y Nuclear, Universidad de Granada, E-18071 Granada, Spain.
J Chem Phys. 2009 Jul 28;131(4):044115. doi: 10.1063/1.3187526.
All-electron quantum Monte Carlo energies are reported for the ground state of the atoms Li to Ar. The present work is mainly focused on the atoms Na to Ar as well as in those that have a stronger multiconfiguration nature, i.e., Be, B, and C and Mg, Al, and Si. Explicitly correlated wave functions with a single configuration model function times a Jastrow factor are employed for all of the atoms studied. The accuracy obtained for the atoms Na to Ar is similar to that reached for the atoms Li to Ne. In addition, a restricted multiconfiguration expansion has been employed for the atoms Be, B, and C and Mg, Al, and Si obtaining accurate results. Near degeneracy and the effect of other configurations are systematically analyzed for these systems, at both variational and diffusion Monte Carlo levels.
报道了锂到氩原子基态的全电子量子蒙特卡罗能量。目前的工作主要集中在钠到氩原子以及具有更强多组态性质的原子上,即铍、硼、碳以及镁、铝、硅。对于所有研究的原子,都采用了具有单组态模型函数乘以贾斯特罗因子的显式相关波函数。钠到氩原子所获得的精度与锂到氖原子所达到的精度相似。此外,对于铍、硼、碳以及镁、铝、硅原子采用了受限多组态展开,得到了精确的结果。在变分和扩散蒙特卡罗水平上,对这些系统的近简并性和其他组态的影响进行了系统分析。