Zobrazeno 1 - 10
of 185
pro vyhledávání: '"Parker, Shane"'
Autor:
Miller, Ericka Roy, Parker, Shane M.
The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES methods, relatively little work has been done to develop nonorthogonal ES
Externí odkaz:
http://arxiv.org/abs/2411.00712
Autor:
Zhou, Zehao, Parker, Shane M.
Eigenvalue problems and linear systems of equations involving large symmetric matrices are commonly solved in quantum chemistry using Krylov space methods, such as the Davidson algorithm. The preconditioner is a key component of Krylov space methods
Externí odkaz:
http://arxiv.org/abs/2404.17133
Publikováno v:
J. Chem. Phys. 161, 034105 (2024)
We simulate the photodynamics of gas-phase cyclobutanone excited to the S$_2$ state using fewest switches surface hopping (FSSH) dynamics powered by time-dependent density functional theory (TDDFT). We predict a total C3+C2 photoproduct yield of 9%,
Externí odkaz:
http://arxiv.org/abs/2402.10336
Autor:
Desyatkin, Victor G., Martin, William B., Aliev, Ali E., Chapman, Nathaniel E., Fonseca, Alexandre F., Galvão, Douglas S., Miller, E. Roy, Stone, Kevin H., Wang, Zhong, Zakhidov, Dante, Limpoco, F. Ted, Almahdali, Sarah R., Parker, Shane M., Baughman, Ray H., Rodionov, Valentin O.
Publikováno v:
Journal of the American Chemical Society (2022) 144, 39, 17999
$\gamma$-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk $\gamma$-graphyne has
Externí odkaz:
http://arxiv.org/abs/2301.05291
Publikováno v:
Journal of Chemical Physics; 7/21/2024, Vol. 161 Issue 3, p1-11, 11p
Akademický článek
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Publikováno v:
J. Chem. Theory Comput. 11, 3636-3642 (2015)
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted variants in the
Externí odkaz:
http://arxiv.org/abs/1505.02346
Autor:
Parker, Shane M., Shiozaki, Toru
Publikováno v:
J. Chem. Phys. 141, 211102 (2014)
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave functions are described by complete or restricted active-space wave f
Externí odkaz:
http://arxiv.org/abs/1410.6407
Autor:
Zhou, Zehao, Parker, Shane M.
Publikováno v:
Journal of Chemical Physics; 11/28/2021, Vol. 155 Issue 20, p1-12, 12p
Akademický článek
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