Výsledky vyhledávání - "Peng-Dong Fan"

The need for combined QM/MM approaches with high-level coupled cluster (CC) methods in the QM core is unquestionable. In an effort to make these methods widely applicable, the scalability of CC approaches across hundreds/thousands of CPUs will play a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cbbb2184e797fc0f2817e675387a2602
https://doi.org/10.1016/j.cplett.2008.04.071

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Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States

Autor: So Hirata, Muneaki Kamiya, Peng Dong Fan

Publikováno v: Journal of Chemical Theory and Computation. 3:1036-1046

Several variants of the equation-of-motion coupled-cluster (EOM-CC) method with singles (one-hole or one-particle), doubles (two-hole-one-particle or two-particle-one-hole), and a selected set of triples (three-hole-two-particle or three-particle-two

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1c918f1d59c576075007c6adab09994
https://doi.org/10.1021/ct600270c

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Intriguing accuracies of the exponential wave function expansions exploiting finite two-body correlation operators in calculations for many-electron systems

Autor: Piotr Piecuch, Peng-Dong Fan

Publikováno v: Journal of Molecular Structure: THEOCHEM. 768:3-16

Following the ideas laid down by Nooijen and Nakatsuji, several authors have considered an intriguing possibility of representing the exact many-electron wave functions by the exponential cluster expansions involving two-body correlation operators. I

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::973bf00e343f1d17adb5cf3eeec5ec4f
https://doi.org/10.1016/j.theochem.2006.04.050

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Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations

Autor: Karol Kowalski, Piotr Piecuch, Peng-Dong Fan

Publikováno v: Molecular Physics. 103:2191-2213

It is shown that the extended coupled-cluster method with singles and doubles (ECCSD) does not suffer from the non-variational collapse observed in the standard CCSD calculations when multiple bond breaking is examined. This interesting feature of th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b8267a9563ae62ab586ac92041f38c7e
https://doi.org/10.1080/00268970500131595

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Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states

Autor: Michael J. McGuire, Peng-Dong Fan, Maricris D. Lodriguito, Ian S. O. Pimienta, Karol Kowalski, Piotr Piecuch, Stanisław A. Kucharski, Monika Musiał, T. Kuś

Publikováno v: Theoretical Chemistry Accounts. 112:349-393

The method of moments of coupled-cluster equations (MMCC), which provides a systematic way of improving the results of the standard coupled-cluster (CC) and equation-of-motion CC (EOMCC) calculations for the ground- and excited-state energies of atom

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ced6234f919f32c4847f9e3f36feac72
https://doi.org/10.1007/s00214-004-0567-2

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Algebraic expressions of Clebsch-Gordon coefficients for the group chainO? ?C?4

Autor: Peng-Dong Fan

Publikováno v: International Journal of Quantum Chemistry. 91:541-550

Using the algebraic expressions of the projection operators for the group chain O ⊃ C, concise algebraic expressions of the Clebsch–Gordon (CG) coefficients are derived in the group chain O ⊃ C for both single-valued and double-valued represent

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dcdd655fc7ecd2b621b1a86d2635b606
https://doi.org/10.1002/qua.10468

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Algebraic solutions for point groups: The octahedral group for the group chainO?T?C3

Autor: Peng-Dong Fan

Publikováno v: International Journal of Quantum Chemistry. 83:259-270

Using the right-induced technique and the eigenfunction method, concise algebraic expressions of the projection operators for both single-valued and double-valued representations are found for the group chain O⊃T⊃C3 in terms of the projection ope

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dab574479484497d341a9f997835383b
https://doi.org/10.1002/qua.1079

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