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

DOI

10.2991/iccst-15.2015.33How to use a DOI?

Keywords

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

Abstract

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 × 2 × 2 cubic supercell (large).

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - F. Fathurahman
AU  - Enngar Alfianto
AU  - H. K. Dipojono
AU  - M. A. Martoprawiro
PY  - 2015/01
DA  - 2015/01
TI  - Acceleration of norm-conserving Pseudopotential Plane-Wave-Based DFT Calculation on GPU using CUDA
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 167
EP  - 170
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.33
DO  - 10.2991/iccst-15.2015.33
ID  - Fathurahman2015/01
ER  -