Related papers: Density functional perturbation theory within non-…
Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…
A density-functional formalism for superconductivity {\em and} magnetism is presented. The resulting relations unify previously derived Kohn-Sham equations for superconductors and for non-collinear magnetism. The formalism, which…
The many-body problem can in general not be solved exactly, and one of the most prominent approximations is to build perturbation expansions. A huge variety of expansions is possible, which differ by the quantity to be expanded, the…
A real-space representation of the current response of many-electron systems with possible applications to x-ray nonlinear spectroscopy and magnetic susceptibilities is developed. Closed expressions for the linear, quadratic and third-order…
The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop non-collinear…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
Coarse-grained spin density functional theory (SDFT) is a version of SDFT which works with number/spin densities specified to a limited resolution --- averages over cells of a regular spatial partition --- and external potentials constant…
We describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the…
We use density-functional methods to study the effects of an external magnetic field on two-dimensional quantum dots with a rectangular hard-wall confining potential. The increasing magnetic field leads to spin polarization and formation of…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…
We formulate a quantitative theory of non-local electron transport in three-terminal disordered ferromagnet-superconductor-ferromagnet structures. We demonstrate that magnetic effects have different implications: While strong exchange field…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
A high-throughput benchmarking technique for testing the performance of different exchange-correlation functionals and pseudopotentials is proposed and applied to bulk SnS. It is shown that, contrary to the popular view that the local…