.png){kind=icon}
返回
Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems
.png){kind=icon}
PRE
AI
DOI：10.1021/ct301130u.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
A novel parallel algorithm for noniterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [Bhaskaran-Nair, K.; Brabec, J.; Apra, E.; van Dam, H. J. J.; Pittner, J.; Kowalski, K. J. Chem. Phys. 2012, 137, 094112] with the possibility of accelerating numerical calculations using graphics processing units (GPUs) is presented. We discuss the performance of this approach applied to the MRCCSD(T) method (iterative singles and doubles and perturbative triples), where the corrections due to triples are added to the diagonal elements of the MRCCSD effective Hamiltonian matrix. The performance of the combined RLP/GPU algorithm is illustrated on the example of the Brillouin-Wigner (BW) and Mukherjee (Mk) state-specific MRCCSD(T) formulations.
Keyword:
QUANTUM-CHEMISTRY CALCULATIONS
GRAPHICAL PROCESSING UNITS
EXCITED-STATE
EXCITATION-ENERGIES
PERTURBATION-THEORY
MOLECULAR-DYNAMICS
BRILLOUIN-WIGNER
SINGLET FISSION
BASIS-SETS
OPEN-SHELL
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
机构
引用论文
.png){kind=icon}
分享收藏分享收藏
查看更多内容