Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene

2012 ◽  
Vol 136 (3) ◽  
pp. 034112 ◽  
Author(s):  
Andrew M. Sand ◽  
Christine A. Schwerdtfeger ◽  
David A. Mazziotti
Author(s):  
Sambarta Chatterjee ◽  
Nancy Makri

We investigate the time evolution of the reduced density matrix (RDM) and its purity in the dynamics of a two-level system coupled to a dissipative harmonic bath, when the system is initially placed in one of its eigenstates.


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