在图形处理单元 (GPU) 上加速CCSD (T)
O Jonathan Fajen1,2,3, Joseph E Kelly1, Edward G Hohenstein1,2,3
1Department of Chemistry, Stanford University, Stanford, California 94305, United States.
The journal of physical chemistry. A
|February 26, 2026
概括
我们使用GPU开发了一种更快的Coupled Cluster单元,双元和三元 (CCSD(T)) 计算方法. 这加速了高级计算化学,使复杂的分子能量计算更容易获得.
科学领域:
- 计算化学是一种计算化学.
- 量子化学是一种量子化学.
- 材料科学是一种材料科学.
背景情况:
- 配对集群与单元,双元和三元 (CCSD(T)) 对于准确的电子结构计算至关重要.
- 高计算成本和扩展性限制了它在更大的系统中的应用.
研究的目的:
- 在TeraChem软件包中呈现CCSD的GPU加速实现.
- 为复杂分子系统展示这种新实现的性能和实用性.
主要方法:
- 在CCSD(T) 算法的GPU加速.
- 在TeraChem量子化学软件中实现.
- 在最多63个原子和1000多个基础函数的系统上进行基准测试.
主要成果:
- 实现了CCSD (T) 计算的最先进性能.
- 启用了在单个节点上在不到8小时的时间内计算大型系统的 (T) 校正.
- 证明了对DNA基对的CCSD (T) /CBS堆叠能量的快速计算.
结论:
- 通过GPU加速的CCSD (T) 实现显著减少了计算时间.
- 这一进步使得高层次的量子化学计算更容易获得.
- 能够快速计算以前无法访问的分子系统的高层数据.
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