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Density functional theory for molecules in magnetic fields

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When a molecule is placed in magnetic field currents are induced. As a consequence the electronic energy becomes dependent on not only the density but also on the paramagnetic component of the current density. This fact has long been recognized and a formulation of density functional theory (DFT), current-DFT, has been developed.

Practical implementations of this approach are scarce. Full implementations have been restricted to either atomic or model systems. Implementations dealing with molecular systems have utilized response theory, thereby being limited to the weak field regime.

When a molecule is placed in a magnetic field electronic currents are induced. As a consequence the electronic energy becomes dependent on not only the density but also on the paramagnetic component of the current density. This fact has long been recognized and a formulation of density functional theory (DFT), current-DFT, has been developed.

Practical implementations of this approach are scarce. Full implementations have been restricted to either atomic or model systems. Implementations dealing with molecular systems have utilized response theory, thereby being limited to the weak field regime.

In this talk I will discuss our recent implementation of this approach for molecular systems at arbitrary field strengths in the LONDON program. In particular I will focus on the role of the exchange—correlation functional in current-DFT calculations and examine the accuracy of current-DFT functionals in both the weak and strong field regimes. In the weak field regime we will consider the description of molecular properties such as the magnetizability and NMR shielding constants. In the strong field regime we will consider the recently proposed perpendicular paramagnetic bonding mechanism.

This talk is part of the Theory - Chemistry Research Interest Group series.

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