Ground-state electronic energies and densities of atomic systems in strong magnetic fields through a time-dependent hydrodynamical equation

Vikas, ; Deb, B. M. (2004) Ground-state electronic energies and densities of atomic systems in strong magnetic fields through a time-dependent hydrodynamical equation International Journal of Quantum Chemistry, 97 (2). pp. 701-712. ISSN 0020-7608

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.107...

Related URL: http://dx.doi.org/10.1002/qua.10772

Abstract

Through a single time-dependent (TD) quantum fluid dynamical equation of motion, ground-state electronic densities and energies in strong magnetic fields (up to 4.7 × 1011 G) are calculated for H, H-, He, Ne, and Ar atomic systems, by employing an imaginary-time evolution technique akin to quantum diffusion Monte Carlo method. The equation, based on TD density functional theory and quantum fluid dynamics, yields TD electron densities of a many-electron system in a real-time solution. It reduces to the TD Schrödinger equation for the H atom. For H-, He, Ne, and Ar atoms, a local Wigner-type correlation functional is employed along with an improved local exchange functional. For Ne and Ar, a nonclassical correction term Tcorr[ρ] is added to Weizscker's kinetic energy to obtain the correct kinetic energy and atomic shell structure. The results for the spin-free ground states are presented and compared with previous works wherever possible. At high fields, it is Tcorr[ρ] that decides the actual state of the atom, instead of exchange and/or correlation functional, although the exchange effects dominate over the correlation effects.

Item Type:Article
Source:Copyright of this article belongs to John Wiley and Sons.
Keywords:Electronic Structure of Atoms; Nonlinear Schrödinger Equation; Quantum Fluid Dynamics; Strong Magnetic Fields
ID Code:85928
Deposited On:06 Mar 2012 13:39
Last Modified:06 Mar 2012 13:39

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