The analysis of a plane wave pseudopotential density functional theory code on a GPU machine

Author:

Jia Weile,Cao Zongyan,Wang Long,Fu Jiyun,Chi Xuebin,Gao Weiguo,Wang Lin-Wang

Publisher

Elsevier BV

Subject

General Physics and Astronomy,Hardware and Architecture

Reference21 articles.

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2. L.W. Wang, A survey of codes and algorithms used in NERSC material science allocations, LBNL Technical Report, LBNL-61051, 2005. http://escholarship.org/uc/item/9kh2q0cd.

3. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients;Payne;Rev. Modern Phys.,1992

4. Large scale plane wave pseudopotential density function theory calculations on GPU clusters;Wang,2011

5. Speeding up plane-wave electronic-structure calculations using graphics-processing units;Stefan;Comput. Phys. Comm.,2011

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