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Small atoms in superstrong magnetic fields

Jones, Gerardo Ortíz

Published Dec 31, 1996• 0 citations
OpenAlex

Abstract

We have investigated the ground and excited state properties of two electron atoms using our Fixed-Phase method, including an analysis of exchange and correlation. We present results of our calculations with a trial phase which corresponds to the atomic Hartree-Fock one.

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Using a Hartree-Fock mesh method and a configuration-interaction approach based on a generalized Gaussian basis set, we investigate the behavior of the exchange and correlation energies of small atoms and molecules, namely, the helium and lithium atoms as well as the hydrogen molecule, in the presence of a magnetic field covering the regime B=0−−100a.u.B=0--100 \mathrm{a}.\mathrm{u}.B=0−−100a.u. In general, the importance of the exchange energy to the binding properties of atoms or molecules increases strongly with increasing field strength. This is due to the spin-flip transitions, and in particular due to the contributions of the tightly bound hydrogenic states which are involved in the corresponding ground states of different symmetries. In contrast to the exchange energy the correlation energy becomes less relevant with increasing field strength. This holds for the individual configurations constituting the ground state and for the crossovers of the global ground state.
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We explore the correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the phase structure of a preceding unrestricted Hartree-Fock calculation for phase fixing, we find a rich variety of correlated states, often completely different from the prediction of mean-field theory. These are finite temperature results, but sometimes the correlations saturate with decreasing temperature, providing insight into the ground-state properties.