Abstract Density-functional theory (DFT) requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar feature of the static ground-state setting is, however, that the gauge-dependent paramagnetic current density appears as the additional variable instead. An alternative, exact reformulation in terms of the total current density has long been sought but to date a work by Diener is the only available candidate. In that work, an unorthodox variational principle was used to establish a ground-state DFT of the total current density as well as an accompanying Hohenberg–Kohn-like result. W...
Density Functional Theorem (DFT)-based methods play a major role in modern computational chemistry. ...
Sum-over-states density functional perturbation theory (SOS-DFPT) (Malkin, V. G.; Malkina, O. L.; Ca...
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is...
This thesis contains four articles related to mathematical aspects of Density Functional Theory. In ...
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual b...
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual b...
Recent work has established Moreau–Yosida regularization as a mathematical tool to achieve rigorous ...
This thesis is about current-density functional theory. Current plays a role in three important type...
We construct a density-functional formalism adapted to uniform external magnetic fields that is inte...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
An application of the continuous transformation of the origin of the current density (CTOCD) scheme ...
The performance of several density-functional theory (DFT) methods for the calculation of current de...
Abstract The logical structure and the basic theorems of time-dependent current density functional t...
URL:http://link.aps.org/doi/10.1103/PhysRevB.70.201102 DOI:10.1103/PhysRevB.70.201102Under reasonab...
Density Functional Theorem (DFT)-based methods play a major role in modern computational chemistry. ...
Sum-over-states density functional perturbation theory (SOS-DFPT) (Malkin, V. G.; Malkina, O. L.; Ca...
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is...
This thesis contains four articles related to mathematical aspects of Density Functional Theory. In ...
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual b...
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual b...
Recent work has established Moreau–Yosida regularization as a mathematical tool to achieve rigorous ...
This thesis is about current-density functional theory. Current plays a role in three important type...
We construct a density-functional formalism adapted to uniform external magnetic fields that is inte...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
The Hohenberg-Kohn theorem of the density functional theory (DFT) is extended by modifying the Levy ...
An application of the continuous transformation of the origin of the current density (CTOCD) scheme ...
The performance of several density-functional theory (DFT) methods for the calculation of current de...
Abstract The logical structure and the basic theorems of time-dependent current density functional t...
URL:http://link.aps.org/doi/10.1103/PhysRevB.70.201102 DOI:10.1103/PhysRevB.70.201102Under reasonab...
Density Functional Theorem (DFT)-based methods play a major role in modern computational chemistry. ...
Sum-over-states density functional perturbation theory (SOS-DFPT) (Malkin, V. G.; Malkina, O. L.; Ca...
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is...