the Inverse Dirac Operator Method
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An Adaptive Log-Laguerre Spectral Method for the Radial Dirac Equation: Resolving Asymptotic Decay and Core Singularities in Atomic Calculations
arXiv:2604.11063v2 Announce Type: replace Abstract: The high-precision solution of the radial Dirac equation is fundamental to relativistic quantum chemistry, essential for reliable pseudopotential generation and all-electron electronic structure methods. Capturing both the non-polynomial singularities at the origin and the state-dependent asymptotic decay on semi-infinite domains presents a significant computational challenge. In this work, we propose the Adaptive Log-Laguerre Spectral...