Optimizing kernel methods for Poisson integrals on a uniform grid

被引：5

作者：

Gabay, D. ^{[1
]}

Boag, A. ^{[1
]}

Natan, A. ^{[1
,2
]}

机构：

[1] Tel Aviv Univ, Dept Phys Elect, IL-69978 Tel Aviv, Israel

[2] Tel Aviv Univ, Sackler Ctr Computat Mol & Mat Sci, IL-69978 Tel Aviv, Israel

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2017年 / 215卷

关键词：

Poisson solver; Density-Functional-Theory; Electrostatic potential; Ab-initio; MULTIRESOLUTION QUANTUM-CHEMISTRY; DIFFERENCE-PSEUDOPOTENTIAL METHOD; ELECTRONIC-STRUCTURE CALCULATIONS; DENSITY-FUNCTIONAL THEORY; HARTREE-FOCK; REAL-SPACE; ALGORITHM; EQUATION; SOLVERS;

D O I：

10.1016/j.cpc.2017.01.016

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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 C-60 and C40H82. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：1 / 6

页数：6

共 40 条

[11] A FAST ALGORITHM FOR PARTICLE SIMULATIONS
GREENGARD, L
ROKHLIN, V
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1987, 73 (02) : 325 - 348
[12] Multiresolution quantum chemistry: Basic theory and initial applications
Harrison, RJ
Fann, GI
Yanai, T
Gan, Z
Beylkin, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (23) : 11587 - 11598
[13] NEW METHOD FOR CALCULATING 1-PARTICLE GREENS FUNCTION WITH APPLICATION TO ELECTRON-GAS PROBLEM
HEDIN, L
[J]. PHYSICAL REVIEW, 1965, 139 (3A): : A796 - +
[14] Assessment and validation of a screened Coulomb hybrid density functional
Heyd, J
Scuseria, GE
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (16) : 7274 - 7280
[15] Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
Heyd, J
Scuseria, GE
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (03) : 1187 - 1192
[16] Hybrid functionals based on a screened Coulomb potential
Heyd, J
Scuseria, GE
Ernzerhof, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (18) : 8207 - 8215
[17] Electrostatic interactions in finite systems treated with periodic boundary conditions: Application to linear-scaling density functional theory
Hine, Nicholas D. M.
Dziedzic, Jacek
Haynes, Peter D.
Skylaris, Chris-Kriton
[J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (20)
[18] Jackson J. D., 1975, Classical Electrodynamics, V2nd edn.
[19] Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved
Jensen, Stig Rune
Fla, Tor
Jonsson, Dan
Monstad, Rune Sorland
Ruud, Kenneth
Frediani, Luca
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (31) : 21145 - 21161
[20] Numerical evaluation of singular and near-singular potential integrals
Khayat, MA
Wilton, DR
[J]. IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION, 2005, 53 (10) : 3180 - 3190

← 1 2 3 4 →