On bound state computations in three- and four-electron atomic systems

TL;DR

This paper develops a variational method using multi-body gaussoids for calculating bound states in three- and four-electron atomic systems, enabling precise modeling of their quantum states.

Contribution

It introduces a novel variational wave function construction for multi-electron systems using four- and five-body gaussoids, allowing for detailed bound state calculations.

Findings

Applicable to arbitrary bound states in three- and four-electron systems.

Constructed wave functions include multiple spin configurations.

Discussed methods for excited state wave functions.

Abstract

A variational approach is developed for bound state calculations in three- and four-electron atomic systems. This approach can be applied to determine, in principle, an arbitrary bound state in three- and four-electron ions and atoms. Our variational wave functions are constructed from four- and five-body gaussoids which depend upon the six ($r_{12}, r_{13}, r_{14}, r_{23}, r_{24}, r_{34}$) and ten ($r_{12}, r_{13}, r_{14}, r_{15}, r_{23}, r_{24}, r_{25}, r_{34}, r_{35}$ and $r_{45}$) relative coordinates, respectively. The approach allows one to operate with the different number of electron spin functions. In particular, the trial wave functions for the ${}^1S$-states in four-electron atomic systems include the two independent spin functions $\chi_1 = \alpha \beta \alpha \beta + \beta \alpha \beta \alpha - \beta \alpha \alpha \beta - \alpha \beta \beta \alpha$ and $\chi_2 = 2 \alpha \alpha \beta \beta + 2 \beta \beta \alpha \alpha - \beta \alpha \alpha \beta - \alpha \beta \beta \alpha - \beta \alpha \beta \alpha - \alpha \beta \alpha \beta$. We also discuss the construction of variational wave functions for the excited $2^3S$-states in four-electron atomic systems.