Related papers: Source-free exchange-correlation magnetic fields i…
In spin-density-functional theory for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in…
Time-dependent spin density functional theory (TD-SDFT) allows the theoretical description of spin and magnetization dynamics in electronic systems from first quantum mechanical principles. TD-SDFT accounts for electronic interaction…
In spin-density-functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well…
A recently proposed exchange-correlation functional (Dewhurst et al. 10.1021/acs.jctc.7b01049) with in density functional theory, which ensures that the exchange-correlation magnetic field is source-free, is shown to give non-zero internal…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
It is shown that the exchange-correlation part of the action functional $A_{xc}[\rho (\vec r,t)]$ in time-dependent density functional theory , where $\rho (\vec r,t)$ is the time-dependent density, is invariant under the transformation to…
A fundamental property of a quantum system driven by an external field is that when the field is turned off the positions of its response frequencies are independent of the time at which the field is turned off. We show that this leads to…
It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…
The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
We study a model quantum dot system in an external magnetic field by using both the spin-density-functional theory and the current-spin-density-functional theory. The theories are used with local approximations for the spin-density and the…
We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The…
We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…