Related papers: Mn Dimer can be Described Accurately with Density …
The sign, magnitude, and range of the exchange couplings between pairs of Mn ions is determined for (Ga,Mn)N and (Ga,Mn)N:Si with x < 3%. The samples have been grown by metalorganic vapor phase epitaxy and characterized by secondary-ion…
Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The…
Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\Sigma$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In particular local and semi-local functionals tend to…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
We discuss an extension of time-dependent density-functional theory by a self-interaction correction (SIC). A strictly variational formulation is given taking care of the necessary constraints. A manageable and transparent propagation…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We show that a naive treatment of open-shell systems in hybrid density functional calculations ignoring the spin dependence causes significant errors due to a kind of self interaction that is not emerged in spin-dependent calculations. As…
For the first time, the Fe-Fe interactions in the geometrically frustrated antiferromagnetic systems of zinc and cadmium ferrites are determined quantitatively by the first-principles methods of density functional theory. Both the…
We generalize the dynamical - mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via additional (momentum dependent) self - energy. This self - energy describes non -…
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…
Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like…