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Ground‐state electronic energies and densities of atomic systems in strong magnetic fields through a time‐dependent hydrodynamical equation
Author(s) -
Deb B. M.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10772
Subject(s) - atom (system on chip) , physics , electron , kinetic energy , atomic physics , ground state , quantum , spin (aerodynamics) , master equation , electronic correlation , density functional theory , quantum mechanics , computer science , thermodynamics , embedded system
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 × 10 11 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 T corr [ρ] is added to Weizsäcker'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 T corr [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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004