TY - JOUR
T1 - Optimizing kernel methods for Poisson integrals on a uniform grid
AU - Gabay, D.
AU - Boag, A.
AU - Natan, A.
N1 - Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017/6/1
Y1 - 2017/6/1
N2 - 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.
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
UR - http://www.scopus.com/inward/record.url?scp=85012877153&partnerID=8YFLogxK
U2 - 10.1016/j.cpc.2017.01.016
DO - 10.1016/j.cpc.2017.01.016
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AN - SCOPUS:85012877153
SN - 0010-4655
VL - 215
SP - 1
EP - 6
JO - Computer Physics Communications
JF - Computer Physics Communications
ER -