A parabolic interpolation function of time is proposed to evaluate the non-adiabatic coupling matrix elements and the adiabatic energies at intermediate times within the classical time integration interval in hybrid quantum/classical simulations. The accuracy and the computational efficiency of this parabolic approximation are illustrated by carrying out a numerical application to the well-studied vibrational relaxation of I2 in liquid xenon. © 2008 Elsevier B.V. All rights reserved.
Efficient parabolic evaluation of coupling terms in hybrid quantum/classical simulations
Soler M. A.;
2009-01-01
Abstract
A parabolic interpolation function of time is proposed to evaluate the non-adiabatic coupling matrix elements and the adiabatic energies at intermediate times within the classical time integration interval in hybrid quantum/classical simulations. The accuracy and the computational efficiency of this parabolic approximation are illustrated by carrying out a numerical application to the well-studied vibrational relaxation of I2 in liquid xenon. © 2008 Elsevier B.V. All rights reserved.File in questo prodotto:
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