Zobrazeno 1 - 10
of 81
pro vyhledávání: '"Yuwono, A. H."'
We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of the molecular mean-field exact two-component (mmfX2C) framework and t
Externí odkaz:
http://arxiv.org/abs/2411.07341
Autor:
Yuwono, Stephen H., Li, Run R., Zhang, Tianyuan, Surjuse, Kshitijkumar A., Valeev, Edward F., Li, Xiaosong, DePrince III, A. Eugene
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the CCSD(T) and the
Externí odkaz:
http://arxiv.org/abs/2404.13231
One-electron reduced density matrices (1RDMs) from equation-of-motion (EOM) coupled-cluster with single and double excitations (CCSD) calculations are analyzed to assess their N-representability ({\em i.e.}, whether they are derivable from an physica
Externí odkaz:
http://arxiv.org/abs/2305.06457
Autor:
Yuwono, Stephen H., Cooper, Brandon C., Zhang, Tianyuan, Li, Xiaosong, DePrince III, A. Eugene
Simulations of laser-induced electron dynamics in a molecular system are performed using time-dependent (TD) equation-of-motion (EOM) coupled-cluster (CC) theory. The target system has been chosen to highlight potential shortcomings of truncated TD-E
Externí odkaz:
http://arxiv.org/abs/2305.06412
Autor:
Stamm, Jacob, Li, Shuai, Jochim, Bethany, Yuwono, Stephen H., Priyadarsini, Swati S., Piecuch, Piotr, Dantus, Marcos
Strong-field ionization, involving tunnel ionization and electron rescattering, enables femtosecond time-resolved dynamics measurements of chemical reactions involving radical cations. Here, we compare the formation of CH3S+ following the strong-fiel
Externí odkaz:
http://arxiv.org/abs/2211.02191
Publikováno v:
J. Chem. Phys. 157, 134101 (2022)
We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC($P$;$Q$) framework is me
Externí odkaz:
http://arxiv.org/abs/2205.10707
Autor:
Lahiri, Jurick, Yuwono, Stephen H., Magoulas, Ilias, Moemeni, Mehdi, Borhan, Babak, Blanchard, G. J., Piecuch, Piotr, Dantus, Marcos
Publikováno v:
J. Phys. Chem. A 125, 7534 (2021)
Two-photon excitation (TPE) proceeds via a "virtual" pathway, which depends on the accessibility of one or more intermediate states, and, in the case of non-centrosymmetric molecules, an additional "dipole" pathway involving the off-resonance dipole-
Externí odkaz:
http://arxiv.org/abs/2103.09912
Autor:
Lahiri, Jurick, Moemeni, Mehdi, Kline, Jessica, Magoulas, Ilias, Yuwono, Stephen H., Laboe, Maryann, Shen, Jun, Borhan, Babak, Piecuch, Piotr, Jackson, James E., Blanchard, G. J., Dantus, Marcos
Publikováno v:
J. Chem. Phys. 153, 224301 (2020)
Two-photon excitation is an attractive means for controlling chemistry in both space and time. Isoenergetic one- and two-photon excitations (OPE and TPE) in non-centrosymmetric molecules are often assumed to reach the same excited state and, hence, t
Externí odkaz:
http://arxiv.org/abs/2010.04323
Autor:
Stamm, Jacob, Li, Shuai, Jochim, Bethany, Yuwono, Stephen H., Priyadarsini, Swati S., Piecuch, Piotr, Dantus, Marcos
Publikováno v:
Journal of Chemical Physics; 12/7/2022, Vol. 157 Issue 21, p1-8, 8p
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