Acceleration of norm-conserving Pseudopotential Plane-Wave-Based DFT Calculation on GPU using CUDA

被引：0

作者：

Fathurahman, Feradi ^{[1
]}

Alfianto, Enggar ^{[1
]}

Dipojono, Hermawan K. ^{[2
]}

Martoprawiro, Muhamad. A. ^{[1
]}

机构：

[1] Bandung Inst Technol, Dept Computat Sci, FMIPA, Bandung 40132, Indonesia

[2] Bandung Inst Technol, Dept Engn Phys, Bandung 40132, Indonesia

来源：

PROCEEDINGS OF THE 3RD INTERNATIONAL CONFERENCE ON COMPUTATION FOR SCIENCE AND TECHNOLOGY | 2015年 / 5卷

关键词：

CUDA; Density Functional Theory; GPU; hamiltonian diagonalization; norm-conserving pseudopotential; plane wave basis set;

D O I：

暂无

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In present study, acceleration of density functional theory calculation using norm-conserving pseudopotential and plane wave (NCPP-PW) basis set has been performed. It did not use or parallelize commonly program packages (such as ABINIT, VASP, PWSCF, etc.) but propose prototypical program to carry out self-consistent field calculations to solve Kohn-Sham equation and focus on Hamiltonian diagonalization part by using CUDA to utilize a graphical processing unit (GPU) accelerator. The results showed that acceleration up to 10 times speed-ups for certain type of GPU, namely NVidia GTX 460, for three systems: 8 silicon atoms in cubic unit cell (small), 10 water molecules in a box (medium), and 64 silicon atoms in 2 x 2 x 2 cubic supercell (large).

引用

页码：168 / 171

页数：4

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