Separable Dual Space Gaussian Pseudo-potentials

Separable Dual Space Gaussian Pseudo-potentials

(Received ) | S. Goedecker(1), M. Teter(2), J. Hutter(1)
The paper presents a novel pseudo-potential for the first two rows of the periodic table, designed to optimize numerical efficiency in electronic structure calculations using plane waves as the basis set. The pseudo-potential is analytic and separable, with optimal decay properties in both real and Fourier space. This property allows for efficient integration of the nonlocal part of the pseudo-potential on a grid in real space, significantly reducing computational costs compared to Fourier space methods. The authors systematically verify the high accuracy of these pseudo-potentials through extensive atomic and molecular test calculations. The pseudo-potential is constructed to meet all established pseudo-potential conditions, ensuring its accuracy and ease of implementation. The parameters are determined using a least squares fitting procedure, ensuring that the pseudo-potential accurately represents the all-electron atom. The paper also discusses the convergence behavior and accuracy of the pseudo-potential, showing that it outperforms standard Gaussian basis sets and other all-electron methods in many cases. The authors conclude that the pseudo-potential is highly accurate and efficient, with errors in bond lengths for molecules containing first-row atoms being nearly as small as those from all-electron calculations using high-quality Gaussian basis sets.The paper presents a novel pseudo-potential for the first two rows of the periodic table, designed to optimize numerical efficiency in electronic structure calculations using plane waves as the basis set. The pseudo-potential is analytic and separable, with optimal decay properties in both real and Fourier space. This property allows for efficient integration of the nonlocal part of the pseudo-potential on a grid in real space, significantly reducing computational costs compared to Fourier space methods. The authors systematically verify the high accuracy of these pseudo-potentials through extensive atomic and molecular test calculations. The pseudo-potential is constructed to meet all established pseudo-potential conditions, ensuring its accuracy and ease of implementation. The parameters are determined using a least squares fitting procedure, ensuring that the pseudo-potential accurately represents the all-electron atom. The paper also discusses the convergence behavior and accuracy of the pseudo-potential, showing that it outperforms standard Gaussian basis sets and other all-electron methods in many cases. The authors conclude that the pseudo-potential is highly accurate and efficient, with errors in bond lengths for molecules containing first-row atoms being nearly as small as those from all-electron calculations using high-quality Gaussian basis sets.
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Understanding Separable dual-space Gaussian pseudopotentials.