A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations

Sawamura, Akitaka; Kohyama, Masanori

doi:10.2320/matertrans.45.1422

Cited by 10 publications

(9 citation statements)

References 67 publications

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“…Raczkowski et al solve the Thomas Fermi von Weizsäcker equation to directly compute the optimized mixing density, in which process the full dielectric function is implicitly solved [13]. Ho et al [16], Sawamura et al [17] and Anglade et al [18] adopt preconditioning schemes in which the exact dielectric matrix is computed by the calculated Kohn-Sham orbitals. Shiihara et al recast the Kerker preconditioning scheme in the real space [19].…”

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confidence: 99%

Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

et al. 2018

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The Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional theory calculations. However, a question still remains regarding its applicability to the inhomogeneous systems. We develop a modified Kerker preconditioning scheme which captures the long-range screening behavior of inhomogeneous systems and thus improves the SCF convergence. The effectiveness and efficiency is shown by the tests on long-z slabs of metals, insulators, and metal-insulator contacts. For situations without a priori knowledge of the system, we design the a posteriori indicator to monitor if the preconditioner has suppressed charge sloshing during the iterations. Based on the a posteriori indicator, we demonstrate two schemes of the self-adaptive configuration for the SCF iteration.

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confidence: 99%

Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

et al. 2018

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“…Different methods exist to overcome this shortcoming [8,9,[18][19][20][21][28][29][30][31][32]. Among them, the Kerker preconditioner improves the convergence to alleviate the charge sloshing [19].…”

Section: Introductionmentioning

confidence: 99%

“…A number of preconditioners have been proposed to suppress the charge sloshing and to improve the SCF convergence [9,18,19,[29][30][31][32]34]. In this paper, we focus on two types of preconditioner: Kerker and Resta preconditioners [19,34].…”

Section: Introductionmentioning

confidence: 99%

Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method

Kim¹,

May²

2022

Preprint

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Convergence in self-consistent-field cycles can be a major computational bottleneck of densityfunctional theory calculations. We propose a Resta-like preconditioning method for full-potential all-electron calculations in the linearized augmented planewave (LAPW) method to smoothly converge to self-consistency. We implemented this preconditioner in the exciting code and apply it to the two semiconducting systems of MoS2 slabs and P-rich GaP(100) surfaces as well as the metallic system Au(111), containing a sufficiently large amount of vacuum. Our calculations demonstrate that the implemented scheme performs reliably as well as more efficiently regardless of system size, suppressing long-range charge sloshing. While the suitability of this preconditioning higher for semiconducting systems, the convergence for metals is only slightly decreased and thus still trustworthy to apply. Furthermore, a mixing algorithm with the preconditioner shows an improvement over that with the Kerker preconditioner for the investigated semiconducting systems. PRECONDITIONERS: KERKER AND RESTAThe simplest mixing approach is to linearly mix the previous input and output charge density. In this case, a

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“…Specifically, convergence can be slow to non-existent due to charge sloshing effects, particularly as the size of the system is increased for metallic as well as inhomogeneous systems [15,16,17,18]. In order to mitigate this behavior, there have been a number of efforts to develop preconditioners that can be employed in conjunction with mixing schemes to further accelerate the convergence of the underlying fixed-point iteration [17,19,20,9,21,22,23,24].…”

Section: Introductionmentioning

confidence: 99%

On preconditioning the self-consistent field iteration in real-space Density Functional Theory

Kumar

Suryanarayana

2020

Chemical Physics Letters

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We present a real-space formulation for isotropic Fourier-space preconditioners used to accelerate the self-consistent field iteration in Density Functional Theory calculations. Specifically, after approximating the preconditioner in Fourier space using a rational function, we express its realspace application in terms of the solution of sparse Helmholtz-type systems. Using the truncated-Kerker and Resta preconditioners as representative examples, we show that the proposed realspace method is both accurate and efficient, requiring the solution of a single linear system, while accelerating self-consistency to the same extent as its exact Fourier-space counterpart.

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A Second-Variational Prediction Operator for Fast Convergence in Self-Consistent Electronic-Structure Calculations

Cited by 10 publications

References 67 publications

Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method

On preconditioning the self-consistent field iteration in real-space Density Functional Theory

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