Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

By Weile Jia, Jiyun Fu, Zongyan Cao, Long Wang, Xue-bin Chi, Wei Gao, Lin-Wang Wang. Journal of Computational Physics, 2013

410 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics

View Paper: https://www.semanticscholar.org/paper/45d9cd3af93f7767c85924a6689e71c5830b1666

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Linfeng Zhang
2. Han Wang
3. W. E
4. David J. Srolovitz
5. T. Wen
6. Risi Kondor

In Condensed Matter Physics

1. Linfeng Zhang
2. W. E
3. Weiqing Ren

Citations in the corpus

• Deep Potentials for Materials Science (2022, methodology): “DFT calculations have also been implemented on GPU machines [12–15] leading to accelerations by a factor of more than 20 compared to CPU machines [15].”