Related papers: Source-free exchange-correlation magnetic fields i…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
We extend a microscopic theory of polarization and magnetization to include the spin degree of freedom of the electrons, introducing a general spin orbit coupling and Zeeman interaction term in the Hamiltonian. At finite frequencies and…
Zero-field magnetic noise, characterised by the magnetic autocorrelation function $S_s(t)$, has been observed, perhaps surprisingly, to depend on sample shape $s$. The reasons for this are identified and general expressions are derived that…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
Current induced spin-orbit torques driven by the conventional spin Hall effect are widely used to manipulate the magnetization. This approach, however, is nondeterministic and inefficient for the switching of magnets with perpendicular…
We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…
By exploiting freedoms in the definitions of 'correlation', 'exchange' and 'Hartree' physics in ensemble systems we better generalise the notion of 'exact exchange' (EXX) to systems with fractional occupations functions of the frontier…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…
The zero-temperature magnetic field-dependent conductance of electrons through a one-dimensional non-interacting tight-binding chain with an interacting {\it side} dot is reviewed and analized further. When the number of electrons in the…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
Spin-currents and non-abelian gauge potentials in electronic systems can be treated by spin-current-density functional theory, whose main input is the exchange-correlation (xc) energy expressed as a functional of spin-currents. Constructing…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The problem of spin-dependent transport of electrons through a finite array of quantum dots attached to 1D quantum wire (spin gun) for various semiconductor materials is studied. Unlike the model considered in [1] a model proposed here is…
We propose a method to determine the magnetic exchange interaction and on-site anisotropy tensors of extended Heisenberg spin models from density functional theory including relativistic effects. The method is based on the…
We consider the extended Hubbard model and introduce a corresponding Heisenberg-like problem written in terms of spin operators. The derived formalism is reminiscent of Anderson's idea of the effective exchange interaction and takes into…