Real-Time Coupled Cluster Theory with Approximate Triples.

ABSTRACT: In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles, and approximate triples method. We demonstrate the validity of our derivation and implementation using specific applications of frequency-dependent properties. Terms with triples are calculated and added to the existing CCSD equations, giving the method a nominal O(N⁷) scaling. We also use a graphics processing unit accelerated implementation to reduce the computational cost, which we find can speed up the calculation by up to a factor of 13 for test cases of water clusters. In addition, we compare the impact of using single-precision arithmetic compared to conv

SUBMITTER: Wang Z 

PROVIDER: S-EPMC11848932 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature