Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction.
Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction.
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通信：通过轨道加权最小二乘张量超收缩来加速耦合簇单打和双打。
DOI：
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发表时间：
2014
影响因子：
4.4
通讯作者：
T. Martínez
中科院分区：
文献类型：
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作者：
R. Parrish;C. Sherrill;E. Hohenstein;Sara I L Kokkila;T. Martínez
我们应用轨道加权最小二乘张量超收缩分解的电子排斥积分加速耦合集团单打和双打（CCSD）方法。利用电子排斥积分张量的精确和灵活的低秩因子分解，我们能够将CCSD中最令人烦恼的粒子-粒子阶梯项的标度从O（N6）减少到O（N5），并且误差非常小。与T1变换的哈密顿量相结合，这导致了对优化的密度拟合CCSD实现的实质性的实际加速度。
We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N6) to O(N5), with remarkably low error. Combined with a T1-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation.