TY - CHAP

T1 - Eclectic Electron-Correlation Methods

AU - Hirata, So

AU - Shiozaki, Toru

AU - Valeev, Edward F.

AU - Nooijen, Marcel

N1 - Funding Information:
S.H. thanks the financial support from the US Department of Energy (DE-FG02-04ER15621), the US National Science Foundation (CHE-0844448), and the American Chemical Society Petroleum Research Fund (48440-AC6). S.H. is a Camille Dreyfus Teacher-Scholar. T.S. thanks the Japan Society for the Promotion of Science Research Fellowship for Young Scientists. E.F.V. thanks the financial support from the American Chemical Society Petroleum Research Fund (46811-G6). E.F.V. is a Sloan Research Fellow.
Publisher Copyright:
© 2010, Springer Science+Business Media B.V.

PY - 2010

Y1 - 2010

N2 - An eclectic combination of cluster, perturbation, and linear expansions often provides the most compact mathematical descriptions of molecular electronic wave functions. A general theory is introduced to define a hierarchy of systematic electron-correlation approximations that use two or three of these expansion types. It encompasses coupled-cluster and equation-of-motion coupled-cluster methods and generates various perturbation corrections thereto, which, in some instances, reduce to the standard many-body perturbation methods. Some of these methods are also equipped with the ability to use basis functions of interelectronic distances via the so-called R12 and F12 schemes. Two computer algebraic techniques are devised to dramatically expedite implementation, verification, and validation of these complex electron-correlation methods. Numerical assessments support the unmatched utility of the proposed approximations for a range of molecular problems.

AB - An eclectic combination of cluster, perturbation, and linear expansions often provides the most compact mathematical descriptions of molecular electronic wave functions. A general theory is introduced to define a hierarchy of systematic electron-correlation approximations that use two or three of these expansion types. It encompasses coupled-cluster and equation-of-motion coupled-cluster methods and generates various perturbation corrections thereto, which, in some instances, reduce to the standard many-body perturbation methods. Some of these methods are also equipped with the ability to use basis functions of interelectronic distances via the so-called R12 and F12 schemes. Two computer algebraic techniques are devised to dramatically expedite implementation, verification, and validation of these complex electron-correlation methods. Numerical assessments support the unmatched utility of the proposed approximations for a range of molecular problems.

KW - Automated derivation and implementation

KW - Coupled cluster

KW - Equation-of-motion coupled cluster

KW - Explicitly correlated

KW - Perturbation corrections

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U2 - 10.1007/978-90-481-2885-3_8

DO - 10.1007/978-90-481-2885-3_8

M3 - Chapter

AN - SCOPUS:85073223658

T3 - Challenges and Advances in Computational Chemistry and Physics

SP - 191

EP - 217

BT - Challenges and Advances in Computational Chemistry and Physics

PB - Springer

ER -