Related papers: Density Functional Calculations near Ferromagnetic…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
We establish a way to handle main collective fluctuations in correlated quantum systems based on a Fluctuation Local Field concept. This technique goes beyond standard mean-field approaches, such as Hartree-Fock and dynamical mean-field…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
I describe the Time-Dependent Superfluid Local Density Approximation, which is an adiabatic extension of the Density Functional Theory to superfluid Fermi systems and their real-time dynamics. This new theoretical framework has been applied…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
Density functional theory in the local or semi-local density approximation is a powerful tool for materials simulation, yet it struggles in many cases to describe collective electronic order that is driven by electronic interactions. In…
Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t'). The popular adiabatic local-density…
The interplay of superconductivity and disorder generates a wealth of complex phenomena. In particular, the peculiar structure of diffusive electronic wavefunctions is predicted to increase the superconducting critical temperature in some…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
The fluctuating Gunn-Peterson approximation (FGPA) is a commonly-used method to generate mock Lyman-$\alpha$ (Ly$\alpha$) forest absorption skewers at Cosmic Noon ($z\gtrsim 2$) from the matter-density field of $N$-body simulations without…
These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
We present a calculation for the second moment of the local density of states in a model of a two-dimensional quantum dot array near the quantum Hall transition. The quantum dot array model is a realistic adaptation of the lattice model for…
Kohn-Sham density functional theory (DFT) is the standard method for first-principles calculations in computational chemistry and materials science. More accurate theories such as the random-phase approximation (RPA) are limited in…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
The non-Gaussian fluctuations of baryon density are sensitive to the presence of the conjectured QCD critical point. Their observational consequences are crucial for the ongoing experimental search for this critical point through the beam…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We propose a phenomenological spin fluctuation theory for antiferromagnetic quantum tricritical point (QTCP), where the first-order phase transition changes into the continuous one at zero temperature. Under magnetic fields, ferromagnetic…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…