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• W4382602108 abstract "The real-space pseudopotential approach is a well-known method for large-scale density functional theory (DFT) calculations. One of its main limitations, however, is the introduction of errors associated with the positioning of the underlying real-space grid, a phenomenon usually known as the egg-box effect. The effect can be controlled by using a finer grid, but this raises the cost of the calculations or even undermines their feasibility altogether. Therefore, there is ongoing interest in the reduction of the effect per a given real-space grid. Here, we present a finite difference interpolation of electron orbitals as a means of exploiting the high resolution of the pseudopotential to reduce egg-box effects systematically. We implement the method in PARSEC, a finite difference real-space pseudopotential DFT code, and demonstrate error mitigation and improved convergence at a low additional computational cost." @default.
• W4382602108 created "2023-06-30" @default.
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• W4382602108 date "2023-06-29" @default.
• W4382602108 modified "2023-09-25" @default.
• W4382602108 title "Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory" @default.
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• W4382602108 doi "https://doi.org/10.1021/acs.jctc.3c00217" @default.
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• W4382602108 hasPublicationYear "2023" @default.
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