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Accelerating CCSD(T) on Graphical Processing Units (GPUs)

delete2026-02-26
delete0
PRE
AI
O
O. Jonathan Fajen
J
Joseph Kelly
E
Edward G. Hohenstein
T
T. Martinez *
DOI：10.1021/acs.jpca.5c08113delete
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摘要

摘要

En 中文
含单、双和微扰三激发的耦合簇理论 (CCSD(T)) 通常能提供具有“化学精度”的基态相关能，但其计算成本高且随体系规模急剧增长。我们在TeraChem软件包中实现了GPU加速的CCSD(T)计算。新实现达到了当前最佳性能，可在单个节点上用不到8 h的时间计算包含63个原子和超过1000个基函数体系的(T)修正。此外，我们展示了该优化实现用于快速计算所有十种独特DNA碱基对叠合四聚体的完整CCSD(T)/CBS堆积能的实用性。我们预期，TeraChem的CCSD(T)实现将能够实现对以往无法在合理时间内获取的高水平数据的快速计算。
Keyword:
Chemical calculations
Circuits
Cluster chemistry
Electron correlation

期刊

T
The Journal of Physical Chemistry A
IF:
2.8
论文数:
685
被引数:
5

机构

S
stanford university
学者数:
1.1W
论文数: 4.3K
被引数: 0
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