The first application of current density functional theory (CDFT) to spontaneously magnetised solids is presented. We show that non-relativistic CDFT without spin-orbit coupling does not lead to finite orbital currents. In accordance with experiment, an enhancement of the spin-orbit–induced orbital magnetic moment is found for the ferromagnets Fe and Co, while for Ni only a minor change was found compared to a plain calculation done within spin density functional theory (SDFT)
In this Perspective, we review recent developments in noncollinear electronic structure theory. Afte...
Magnetic properties are an important application area in quantum chemistry. However, for the most wi...
Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-parti...
A description of noncollinear magnetism in the framework of spin-density functional theory is presen...
The relative merits of current-spin-density- and spin-density-functional theory are investigated for...
The magnetic moment in a solid is usually associated with the electron spins but there is an additio...
International audienceWe present a new and simple scheme that aims to decompose into its main physic...
Chemical reactions, charge transfer reactions, and magnetic materials are notoriously difficult to d...
In this paper it is argued that the use of density functional theory (DFT) to solve the exact, non-r...
We study the effects of magnetic fields in the context of magnetic field density-functional theory (...
We construct a density-functional formalism adapted to uniform external magnetic fields that is inte...
The description of the magnetic properties of interacting many-particle systems has been one of the ...
The performance of density-functional theory to solve the exact, nonrelativistic, many-electron prob...
We study the effects of magnetic fields in the context of magnetic field density-functional theory (...
We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orb...
In this Perspective, we review recent developments in noncollinear electronic structure theory. Afte...
Magnetic properties are an important application area in quantum chemistry. However, for the most wi...
Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-parti...
A description of noncollinear magnetism in the framework of spin-density functional theory is presen...
The relative merits of current-spin-density- and spin-density-functional theory are investigated for...
The magnetic moment in a solid is usually associated with the electron spins but there is an additio...
International audienceWe present a new and simple scheme that aims to decompose into its main physic...
Chemical reactions, charge transfer reactions, and magnetic materials are notoriously difficult to d...
In this paper it is argued that the use of density functional theory (DFT) to solve the exact, non-r...
We study the effects of magnetic fields in the context of magnetic field density-functional theory (...
We construct a density-functional formalism adapted to uniform external magnetic fields that is inte...
The description of the magnetic properties of interacting many-particle systems has been one of the ...
The performance of density-functional theory to solve the exact, nonrelativistic, many-electron prob...
We study the effects of magnetic fields in the context of magnetic field density-functional theory (...
We present a novel implementation of Kohn-Sham density-functional theory utilizing London atomic orb...
In this Perspective, we review recent developments in noncollinear electronic structure theory. Afte...
Magnetic properties are an important application area in quantum chemistry. However, for the most wi...
Phenomenological orbital-polarizition (OP) terms have been repeatedly introduced in the single-parti...