Quantum Dissipative Dynamics

QDD is the acronym for Quantum Dissipative Dynamics, a set of theories developed to account for incoherent dynamical correlations in clusters and molecules. Dynamical correlations are correlations beyond mean field dynamics. Incoherent ones become dominant in far off equilibrium situations attained for large excitation energies and are responsible for dissipative behaviors. 

QDD provides three levels of refinement starting from the full Stochastic Time Dependent Hartree Fock approach (STDHF) which treats dynamics with an ensemble of mean field trajectories and which integrates both dissipation and associated mean field fluctuations. This allows to address a wide range of dynamical scenarios even including bifurcations such as in dissociative dynamics. STDHF amounts to solve a quantum stochastic kinetic equation in which the quantum Boltzmann equation is complemented by a stochastic collision term, delivering a so called Boltzmann Langevin equation.  It should be noted that the term TDHF used in the acronym STDHF does not implies that the underlying mean field theory is should necessarily be TDHF in the sense of electronic systems. Any time dependent mean field theory, effective or not, such as in particular the Time Dependent Local Approximation (TDLDA) of Time Dependent Density Functional Theory (TDDFT) can provide the basis for constructing STDHF. The use of TDHF here stems from the nuclear physics origin of the theory.

The next lower level of theory is Average STDHF (ASTDHF) in which mean field fluctuations are canceled out. This simplified version of STDHF is computationally more powerful than STDHF and allows to explore dynamical scenarios at lower excitation energies. ASTDHF amounts to solve a quantum Boltzmann equation as the stochastic collision term then averages out to zero. Finally the lowest level of theory is provided by a Relaxation Time Ansatz (RTA) approximation of the collision term. The aim of this page is to provide a brief presentation of QDD theories and an open access to our codes. 

Scientific Context

STDHF, ASTDHF and RTA

- Some related papers

History  of QDD code package

- The QDD source code is available from our Git server at (presently with ID and password):

https://git.irsamc.ups-tlse.fr/user/sign_up

 

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