Related papers: Source-free exchange-correlation magnetic fields i…
Magnetization dynamics in a ferromagnet can induce a spin-dependent electric field through spin motive force. Spin current generated by the spin-dependent electric field can in turn modify the magnetization dynamics through spin-transfer…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…
We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
A diagrammatic expansion for the dynamic exchange-correlation kernel f_xc of time dependent density functional theory is formulated. It is shown that f_xc has no singularities at Kohn-Sham transition energies in every order of the…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
Effective Lagrangian of itinerant electron system of finite density at finite magnetic field is found to include Chern-Simons term of electromagnetic potentials of lower scale dimension than those studied before. This term has an origin in…
Polymer self-consistent field theory techniques are used to derive quantum density functional theory without the use of the theorems of density functional theory. Instead, a free energy is obtained from a partition function that is…
An emerging paradigm in modern electronics is that of CMOS + $\sf X$ requiring the integration of standard CMOS technology with novel materials and technologies denoted by $\sf X$. In this context, a crucial challenge is to develop accurate…
We use spin-density-functional theory to study recently reported hysteretic magnetoresistance \rho_{xx} spikes in Mn-based 2D electron gases [Jaroszy\'{n}ski et al. Phys. Rev. Lett. (2002)]. We find hysteresis loops in our calculated Landau…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
A non-relativisitic nuclear density functional theory is constructed, not as usual, from an effective density dependent nucleon-nucleon force but directly introducing in the functional results from microscopic nuclear and neutron matter…
Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
Microscopic origins of charge currents and electromagnetic (EM) radiation generated by them in spintronic THz emitters -- such as, femtosecond laser pulse-driven single magnetic layer or its heterostructures with a nonmagnetic layer hosting…
We review the theoretical background for obtaining both quantum defects and scattering phase shifts from time-dependent density functional theory. The quantum defect on the negative energy side of the spectrum and the phase shift on the…
The spin-charge coupled dynamics in a thin, magnetized metallic system are investigated. The effective driving force acting on the charge carriers is generated by a dynamical magnetic texture, which can be induced, e.g., by a magnetic…