Issue 47, 2015

Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system

Abstract

The orbital free density functional theory and the single density equation approach are formally equivalent. An orbital free density based quantum dynamical strategy is used to study the quantum-classical correspondence in both weakly and strongly coupled van der Pol and Duffing oscillators in the presence of an external electric field in one dimension. The resulting quantum hydrodynamic equations of motion are solved through an implicit Euler type real space method involving a moving weighted least square technique. The Lagrangian framework used here allows the numerical grid points to follow the wave packet trajectory. The associated classical equations of motion are solved using a sixth order Runge–Kutta method and the Ehrenfest dynamics is followed through the solution of the time dependent Schrodinger equation using a time dependent Fourier Grid Hamiltonian technique. Various diagnostics reveal a close parallelism between classical regular as well as chaotic dynamics and that obtained from the Bohmian mechanics.

Graphical abstract: Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system

Supplementary files

Article information

Article type
Paper
Submitted
16 Feb 2015
Accepted
21 May 2015
First published
26 May 2015

Phys. Chem. Chem. Phys., 2015,17, 31516-31529

Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system

D. Chakraborty, S. Kar and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2015, 17, 31516 DOI: 10.1039/C5CP00995B

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