The Laplace transformed divide-expand-consolidate resolution of the identity second-order Moller-Plesset perturbation (DEC-LT-RIMP2) theory method

作者：Kjaergaard Thomas

来源：Journal of Chemical Physics, 2017, 146(4): 044103.

DOI：10.1063/1.4973710

The divide-expand-consolidate resolution of the identity second-order Moller-Plesset perturbation (DEC-RI-MP2) theory method introduced in Baudin et al. [J. Chem. Phys. 144, 054102 (2016)] is significantly improved by introducing the Laplace transform of the orbital energy denominator in order to construct the double amplitudes directly in the local basis. Furthermore, this paper introduces the auxiliary reduction procedure, which reduces the set of the auxiliary functions employed in the individual fragments. The resulting Laplace transformed divide-expand-consolidate resolution of the identity second-order Moller-Plesset perturbation method is applied to the insulin molecule where we obtain a factor 9.5 speedup compared to the DEC-RI-MP2 method. Published by AIP Publishing.

• 出版日期2017-1-28