Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods
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...
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| Published in | International journal of quantum chemistry Vol. 106; no. 1; pp. 79 - 97 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
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Hoboken
Wiley Subscription Services, Inc., A Wiley Company
2006
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| Abstract | 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 to closed‐ and open‐shell references, enabling accurate calculations of potential energy surfaces along bond‐breaking coordinates and excited states displaying a significant multi‐reference character. The effectiveness of the new codes in describing electronic quasi‐degeneracies is illustrated by the renormalized CC calculations of the potential energy curve of HCl and the active‐space CC calculations for the low‐lying excited states of the Be3 system. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 |
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| AbstractList | 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 to closed‐ and open‐shell references, enabling accurate calculations of potential energy surfaces along bond‐breaking coordinates and excited states displaying a significant multi‐reference character. The effectiveness of the new codes in describing electronic quasi‐degeneracies is illustrated by the renormalized CC calculations of the potential energy curve of HCl and the active‐space CC calculations for the low‐lying excited states of the Be3 system. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 Abstract 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 to closed‐ and open‐shell references, enabling accurate calculations of potential energy surfaces along bond‐breaking coordinates and excited states displaying a significant multi‐reference character. The effectiveness of the new codes in describing electronic quasi‐degeneracies is illustrated by the renormalized CC calculations of the potential energy curve of HCl and the active‐space CC calculations for the low‐lying excited states of the Be 3 system. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 |
| Author | Windus, Theresa L. Hirata, So Fan, Peng-Dong Piecuch, Piotr Kowalski, Karol |
| Author_xml | – sequence: 1 givenname: Piotr surname: Piecuch fullname: Piecuch, Piotr email: piecuch@cem.msu.edu organization: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 – sequence: 2 givenname: So surname: Hirata fullname: Hirata, So organization: Quantum Theory Project, Department of Chemistry, University of Florida, P. O. Box 118435, Gainesville, Florida 32611 – sequence: 3 givenname: Karol surname: Kowalski fullname: Kowalski, Karol organization: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 – sequence: 4 givenname: Peng-Dong surname: Fan fullname: Fan, Peng-Dong organization: Department of Chemistry, Michigan State University, East Lansing, Michigan 48824 – sequence: 5 givenname: Theresa L. surname: Windus fullname: Windus, Theresa L. organization: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K1-96, P. O. Box 999, Richland, Washington 99352 |
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| Snippet | Our recent efforts that have led to an automated derivation and computer implementation of the renormalized and active‐space coupled‐cluster (CC) methods with... Abstract Our recent efforts that have led to an automated derivation and computer implementation of the renormalized and active‐space coupled‐cluster (CC)... |
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| SubjectTerms | active-space coupled-cluster methods coupled-cluster theory renormalized coupled-cluster methods symbolic computations Tensor Contraction Engine |
| Title | Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods |
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