scholarly journals Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction

2018 ◽  
Vol 14 (8) ◽  
pp. 4129-4138 ◽  
Author(s):  
Wei-Tao Peng ◽  
B. Scott Fales ◽  
Benjamin G. Levine
Keyword(s):  
Configuration Interaction ◽  
Time Dependent ◽  
Electron Dynamics ◽  
Complex Molecules ◽  
Complete Active Space ◽  
Active Space

scholarly journals Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

2019 ◽  
Vol 15 (3) ◽  
pp. 1633-1641 ◽  
Author(s):  
Hongbin Liu ◽  
Andrew J. Jenkins ◽  
Andrew Wildman ◽  
Michael J. Frisch ◽  
Filippo Lipparini ◽  
...  
Keyword(s):  
Force Field ◽  
Time Dependent ◽  
Polarizable Force Field ◽  
Complete Active Space ◽  
Active Space

scholarly journals Size-consistent self-consistent configuration interaction from a complete active space: Excited states

1998 ◽  
Vol 109 (19) ◽  
pp. 8275-8282 ◽  
Author(s):  
N. Ben Amor ◽  
D. Maynau ◽  
J. Sánchez-Marı́n ◽  
I. Nebot-Gil ◽  
S. Evangelisti
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Complete Active Space ◽  
Active Space ◽  
Self Consistent

scholarly journals Quantum Interference in Real-Time Electron-Dynamics: Gaining Insights from Time-Dependent Configuration Interaction Simulations

2019 ◽  
Author(s):  
Raghunathan Ramakrishnan
Keyword(s):  
Configuration Interaction ◽  
Quantum Interference ◽  
Quantum Coherence ◽  
Gold Atom ◽  
Electron Injection ◽  
Time Dependent ◽  
Destructive Interference ◽  
Electron Dynamics ◽  
Initial State ◽  
Donor States

<p>Femtosecond electron dynamics based on time-dependent configuration interaction (TDCI) is a numerically rigorous approach for quantitative modeling of electron-injection across molecular junctions. Our simulations of cyanobenzene thiolates---para- and meta-linked to an acceptor gold atom---corroborate aromatic resonance stabilization effects and show donor states \emph{conjugating} with the benzene $\pi$-network to exhibit superior electron-injection dynamics across the para-linked isomer compared to the meta counterpart. For a \emph{non-conjugating} initial state, we find electron-injection through the meta-channel to stem from non-resonant quantum mechanical tunneling. Furthermore, we demonstrate quantum interference to drive para- vs. meta- selectivity in the coherent evolution of superposed $\pi$(CN)- and $\sigma$(NC-C)-type wavepackets. Analyses reveal that in the para-linked molecule, $\sigma$, and $\pi$ MOs localized at the donor terminal are \emph{in-phase} leading to constructive interference of electron density distribution while phase-flip of one of the MOs in the meta-linked molecule results in destructive interference. The findings reported here suggest that \emph{a priori} detection of orbital phase-flip and quantum coherence conditions can aid in molecular device design strategies.</p><p></p>

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