Four-index Integral Transformation in Many-body Perturbation Theory and Electron Propagator to Second Order on GPUs for Confined Atoms

被引：8

作者：

Garcia-Hernandez, Erwin ^{[1
]}

Diaz-Garcia, Cecilia ^{[1
]}

Vargas, Rubicelia ^{[1
]}

Garza, Jorge ^{[1
]}

机构：

[1] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Mexico City 09340, DF, Mexico

来源：

11TH INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS 2013, PTS 1 AND 2 (ICNAAM 2013) | 2013年 / 1558卷

关键词：

Confined atoms; MP2; EP2; 4-index transformation; CUDA; Reduction on GPUs; WAVE-FUNCTIONS; HARTREE-FOCK; IONIZATION; SYSTEMS;

D O I：

10.1063/1.4825814

中图分类号：

O29 [应用数学];

学科分类号：

070104 ;

摘要：

In this work, we present the kernel launched by CUDA in a Graphics Processing Unit (GPU) to evaluate four-index transformation for confined atoms to estimate correlation energy from the many-body perturbation theory and ionization potentials from the electron propagator, both methods to second order. The four-index transformation and the two-electron integrals are computed completely in a GPU.

引用

页码：1528 / 1531

页数：4

共 16 条

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