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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...

arXiv CS 8d ago

Approximation by short exponential sums with geometric error decay based on Gauss quadrature

Announce Type: new Abstract: We present new short exponential sum approximations of length $N$ for $f_1(x)=\frac{1}{a+x}$ with $a>0$ on $[0, \infty)$ and for $f_2(x)= {\mathrm e}^{-x^2/2\sigma}$ with $\sigma>0$ on ${\mathbb R}$ with geometric error decay ${\rho}^{-2N}$ for user-defined $N \ge 2$ and $\rho > The approximations are built over consecutive intervals $[b_j, \, b_{j+1}) \subset [0, \infty)$, $j \in {\mathbb N}_{0}$, with interval lengths that depend on $\rho$ and grow...

arXiv CS 7d ago