Exchange and correlation energies of ground states of atoms and molecules in strong magnetic fields

Details Exchange and correlation energies of ground states of atoms and molecules in strong magnetic fields Exchange and correlation energies of ground states of atoms and molecules in strong magnetic fields

1999-02-22

arxiv.org/abs/physics/9902060v1

Physics

Atomic Physics

4 Figures acc.f.publ.in Phys.Rev.A

Scientific paper

10.1103/PhysRevA.59.3424

Using a Hartree-Fock mesh method and a configuration interaction approach based on a generalized Gaussian basis set we investigate the behaviour of the exchange and correlation energies of small atoms and molecules, namely th e helium and lithium atom as well as the hydrogen molecule, in the presence of a magnetic field covering the regime B=0-100a.u. In general the importance of the exchange energy to the binding properties of at oms 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 state s 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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