Hollósy Péter, Jeszenszki Péter, Mátyus Edit
Institute of Chemistry, ELTE, Eötvös Loránd University, Pázmány Péter Sétány 1/A, Budapest H-1117, Hungary.
J Chem Theory Comput. 2024 Jun 25;20(12):5122-5132. doi: 10.1021/acs.jctc.4c00270. Epub 2024 Jun 10.
This work is concerned with two-spin-1/2-fermion relativistic quantum mechanics, and it is about the construction of one-particle projectors using an inherently two-particle, "explicitly correlated" basis representation necessary for good numerical convergence of the interaction energy. It is demonstrated that a faithful representation of the one-particle operators, which appear in intermediate but essential computational steps, can be constructed over a many-particle basis set by accounting for the full Hilbert space beyond the physically relevant antisymmetric subspace. Applications of this development can be foreseen for the computation of quantum-electrodynamics corrections for a correlated relativistic reference state and high-precision relativistic computations of medium-to-high- helium-like systems, for which other two-particle projection techniques are unreliable.
这项工作涉及双自旋 - 1/2费米子相对论量子力学，其内容是利用一种内在的双粒子“显式关联”基表示来构建单粒子投影算符，这种表示对于相互作用能的良好数值收敛是必要的。结果表明，在中间但关键的计算步骤中出现的单粒子算符，可以通过考虑超出物理相关反对称子空间的整个希尔伯特空间，在多粒子基组上构建其忠实表示。对于关联相对论参考态的量子电动力学修正计算以及中高类氦系统的高精度相对论计算，这项进展的应用是可以预见的，而对于这些系统，其他双粒子投影技术是不可靠的。
