ArticleJournal of chemical theory and computation2023
All-Electron Plane-Wave Electronic Structure Calculations.
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 7 papers.
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Who cites it
7 citing papers in PubMed.
- Ultra-Stable Topological Telluride Monolayers for Next-Generation Battery Anodes and Sulfur Hosts.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Noise-Tolerant Force Calculations in Density Functional Theory: A Surface Integral Approach for Wavelet-Based Methods.The journal of physical chemistry. A · 2025Article
- Solutions for Lithium Battery Materials Data Issues in Machine Learning: Overview and Future Outlook.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Review
- Direct vapour transport grown CuRSC advances · 2024Article
- 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
- Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism.Journal of chemical theory and computation · 2023Article
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Authors and funding
1 author.
Funding
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Abstract
We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large energy cutoffs (up to 80 kRy in the examples shown). The method is applied to the computation of electronic properties of isolated atoms as well as the diamond and silicon crystals, MgO, solid argon, and a configuration of 64 water molecules extracted from a first-principles molecular dynamics simulation. The computed energies, band gaps, ionic forces, and stress tensors provide reference results for the validation of pseudopotentials and/or localized basis sets. A calculation of the all-electron band structure of diamond and silicon using the SCAN meta-GGA density functional allows for a validation of calculations based on pseudopotentials derived using the PBE exchange-correlation functional. In the case of (H
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