Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 1. Full Configuration Interaction (CI) excited-state relaxation dynamics of hydrated dielectrons

Journal of Physical Chemistry B

Volumn 110, Issue 19, 2006, Pages 9681-9691

  Larsen, Ross E ^a   Schwartz, Benjamin J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONS; FUNCTIONS; HYDRATION; PROBLEM SOLVING; QUANTUM THEORY;

CONFIGURATION INTERACTION (CI); HYDRATED DIELECTRONS; NONADIABATIC RELAXATION DYNAMICS;

MOLECULAR DYNAMICS;

EID: 33745451366     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055322     Document Type: Article

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47. We note that using 10 single-electron basis states gives energy-conserving dynamics in the ground state, but that energy conservation is significantly worse in the excited states. Using 12 basis states restores energy conservation over long times, but because most runs spend less than 1 ps in the excited state, we used only 10 states in order to speed up the calculation. Over short times (less than ∼200 fs), the adiabatic dielectron states were found to have the same dynamics whether we used 10 or 12 single-electron basis states.
48. j/∂t〉.
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