ArticleJournal of chemical theory and computation2023
Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations.The journal of physical chemistry. A · 2025Article
- Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure.The journal of physical chemistry. A · 2025Article
- Ensemble Generalization of the Perdew-Zunger Self-Interaction Correction: A Way Out of Multiple Minima and Symmetry Breaking.Journal of chemical theory and computation · 2024Article
- Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?Journal of chemical theory and computation · 2024Article
- Influence of nano-BN inclusion and mechanism involved on aluminium-copper alloy.Scientific reports · 2024Article
- Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities.The journal of physical chemistry. A · 2023Article
- Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets.Journal of chemical theory and computation · 2023Article
- Accuracy of a Recent Regularized Nuclear Potential.Journal of chemical theory and computation · 2023Article
- Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials.The journal of physical chemistry. A · 2023Article
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Authors and funding
1 author.
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Abstract
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To reach the best accuracy for these purposes, the atomic calculations should employ the same density functional as the polyatomic calculation. Atomic density functional calculations are typically carried out employing spherically symmetric densities, corresponding to the use of fractional orbital occupations. We have described their implementation for density functional approximations (DFAs) belonging to the local density approximation (LDA) and generalized gradient approximation (GGA) levels of theory as well as Hartree-Fock (HF) and range-separated exact exchange [Lehtola, S.
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