Optimizing kernel methods for Poisson integrals on a uniform grid

D. Gabay; A. Boag; A. Natan

doi:10.1016/j.cpc.2017.01.016

Optimizing kernel methods for Poisson integrals on a uniform grid

D. Gabay, A. Boag, A. Natan

School of Electrical Engineering

Tel Aviv University

Research output: Contribution to journal › Article › peer-review

Abstract

We analyze the error and error propagation in the calculation of the Poisson integral on a uniform grid within Density Functional Theory (DFT) real-space calculations. We suggest and examine several schemes for near neighbors’ interaction correction for the Green's function kernel to improve the accuracy. Finally, we demonstrate the effect of the different kernels on DFT eigenvalues and Hartree energy accuracy in systems such as C₆₀ and C₄₀H₈₂.

Original language	English
Pages (from-to)	1-6
Number of pages	6
Journal	Computer Physics Communications
Volume	215
DOIs	https://doi.org/10.1016/j.cpc.2017.01.016
State	Published - 1 Jun 2017

Keywords

Ab-initio
Density-Functional-Theory
Electrostatic potential
Poisson solver

All Science Journal Classification (ASJC) codes

Hardware and Architecture
General Physics and Astronomy

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10.1016/j.cpc.2017.01.016

Cite this

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AB - We analyze the error and error propagation in the calculation of the Poisson integral on a uniform grid within Density Functional Theory (DFT) real-space calculations. We suggest and examine several schemes for near neighbors’ interaction correction for the Green's function kernel to improve the accuracy. Finally, we demonstrate the effect of the different kernels on DFT eigenvalues and Hartree energy accuracy in systems such as C60 and C40H82.

KW - Ab-initio

KW - Density-Functional-Theory

KW - Electrostatic potential

KW - Poisson solver

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M3 - مقالة

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VL - 215

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JO - Computer Physics Communications

JF - Computer Physics Communications

ER -

Optimizing kernel methods for Poisson integrals on a uniform grid

Abstract

Keywords

All Science Journal Classification (ASJC) codes

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