Related papers: Variational Density Functional Perturbation Theory…
We study the superconducting transition temperature and the electronic properties of the metallic phase of $\kappa$-type (BEDT-TTF)$_2$X which shows unconventional properties in experiments, on the basis of the third order perturbation…
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…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…
In the present work we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach…
A theory for jammed granular materials is developed with the aid of a nonequilibrium steady-state distribution function. The approximate nonequilibrium steady-state distribution function is explicitly given in the weak dissipation regime by…
The strange metallic regime across a number of high-temperature superconducting materials presents numerous challenges to the classic theory of Fermi liquid metals. Recent measurements of the dynamical charge response of strange metals,…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…
It is the intention of this paper to rigorously clarify the role of the occupation numbers in the current practical applications of the density functional formalism. In these calculations one has to decide how to distribute a given, fixed…
A microscopic density functional theory is used to investigate the adsorption of short chains on attractive solid surfaces. We analyze the structure of the adsorbed fluid and investigate how the wetting transition changes with the change of…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
The nuclear time-dependent density functional theory (TDDFT) is a tool of choice for describing various dynamical phenomena in atomic nuclei. In a recent study, we reported an extension of the framework - the multiconfigurational TDDFT…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
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…
Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
The interplay between band and atomic aspects in materials with co-existing wide-band and flat-band states, or wide-band and effectively dispersionless electronic states is increasingly expected to lead to novel behavior. Using dynamical…