Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

• Published in: International journal of quantum chemistry Vol. 106; no. 1; pp. 79 - 97
• Main Authors: Piecuch, Piotr, Hirata, So, Kowalski, Karol, Fan, Peng-Dong, Windus, Theresa L.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 2006
• Subjects: active-space coupled-cluster methods; coupled-cluster theory; renormalized coupled-cluster methods; symbolic computations; Tensor Contraction Engine

Our recent efforts that have led to an automated derivation and computer implementation of the renormalized and active‐space coupled‐cluster (CC) methods with Tensor Contraction Engine (TCE) are summarized. The TCE‐generated renormalized and active‐space CC computer codes are parallel and applicable...