ArticleThe journal of physical chemistry. A2025
Automatic Generation of Density-Fitting Auxiliary Basis Sets for All-Electron Dirac-Kohn-Sham Calculations.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Environmental Effects via Frozen Density Embedding in Real-Time Time-Dependent Dirac-Kohn-Sham Theory: Solvation of Lead Halides.Journal of chemical theory and computation · 2026Article
- Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets.Journal of chemical theory and computation · 2025Article
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4 authors.
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Abstract
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham calculations. It is an important tool for the accurate description of relativistic effects, including spin-orbit coupling, in molecules containing heavy elements. The latter are very important in various fields, ranging from catalysis to quantum technologies. The automatic generation algorithm is based on an even-tempered scheme inspired by a previous work by P. Calaminici et al.
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