Related papers: Variational Density Functional Perturbation Theory…
We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…
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…
Fractional occupation numbers can produce open-shell degeneracy in density functional theory. We develop the corresponding perturbation theory by requiring that a differentiable map connects the initial and perturbed states. The degenerate…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
We develop a general perturbation theory to treat small parameter changes in dispersive plasmonic nanostructures and metamaterials. We specifically apply it to dielectric refractive index, and metallic plasma frequency modulation in metal-…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
A geometry-based density functional theory is presented for mixtures of hard spheres, hard needles and hard platelets; both the needles and the platelets are taken to be of vanishing thickness. Geometrical weight functions that are…
We make use of the time-dependent density functional theory to derive a new formally exact expression for the dc resistivity of metals with impurities. This expression takes fully into account the dynamics of electron-electron interactions.…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
In this paper, the work function of graphene doped by different metal adatoms and at different concentrations is investigated. Density functional theory is used to maximize the reduction of the work function. In general, the work function…
Density-functional theory is utilized to investigate the zero-temperature transition from a Fermi liquid to an inhomogeneous stripe, or Wigner crystal phase, predicted to occur in a one-component, spin-polarized, two-dimensional dipolar…