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 -