Related papers: Localization and delocalization errors in density …
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
It was previously shown that models with deformations of special relativity that have an energy-dependent yet observer-independent speed of light suffer from nonlocal effects that are in conflict with observation to very high precision. In…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
Numerous quantum many-body systems are characterized by either fundamental or emergent constraints---such as gauge symmetries or parity superselection for fermions---which effectively limit the accessible observables and realizable…
Though calculations based on density functional theory (DFT) are used remarkably widely in chemistry, physics, materials science, and biomolecular research and though the modern form of DFT has been studied for almost 60 years, some…
Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in…
Using time-dependent current-density functional theory, we derive analytically the dynamical exchange-correlation correction to the DC conductance of nanoscale junctions. The correction pertains to the conductance calculated in the…
We compare the quasiparticle band structure for a model insulator obtained from the fluctuation exchange approximation (FEA) with the eigenvalues of the corresponding density functional theory (DFT) and local density approximation (LDA).…
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…
The possibility of having a delocalization transition in the 1D de Moura-Lyra class of models (having a power-spectrum $\propto q^{-\alpha})$ has been the object of a long standing discussion in the literature, filled with ambiguities. In…
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…
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…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems one obtains a new class of density functionals, which by design account for the correlations present in the chosen…
The large radius limit in the AdS/CFT correspondence is expected to provide a holographic derivation of flat-space scattering amplitudes. This suggests that questions of locality in the bulk should be addressed in terms of properties of the…
It is a long-standing conjecture that any CFT with a large central charge and a large gap $\Delta_{\text{gap}}$ in the spectrum of higher-spin single-trace operators must be dual to a local effective field theory in AdS. We prove a sharp…
Conformal defects spontaneously break part of the symmetry algebra of a bulk CFT. We show that the broken Ward identities imply very general sum rules on the defect CFT data as well as on the DOE data of bulk operators, which we call defect…
We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…