Related papers: The $g$-function and Defect Changing Operators fro…

We study the two-point function of local operators in the presence of a defect in a generic conformal field theory. We define two pairs of cross ratios, which are convenient in the analysis of the OPE in the bulk and defect channel…

Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…

We construct an effective field theory for fusion of conformal defects of any codimension in $d\geq 3$ conformal field theories. We fully solve the constraints of Weyl invariance for defects of arbitrary shape on general curved bulk…

We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…

Optimizing density-functional theory (DFT) and G0W0 calculations present coupled problems as orbitals from DFT are needed as G0W0 starting points. Applied to 341 two-dimensional (2D) materials, we demonstrate that CAM-B3LYP provides minimal…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

The study of quantum impurities has long been a central and inspiring theme in quantum many-body physics. Localized impurities are modeled by line defects in quantum field theory. We describe a line defect in Liouville CFT realized as a…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

The expectation value of a smooth conformal line defect in a CFT is a conformal invariant functional of its path in space-time. For example, in large $N$ holographic theories, these fundamental observables are dual to the open string…

The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…

We discuss consequences of the breaking of conformal symmetry by a flat or spherical extended operator. We adapt the embedding formalism to the study of correlation functions of symmetric traceless tensors in the presence of the defect.…

First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…

Conformal field theory (CFT) dispersion relations reconstruct correlators in terms of their double discontinuity. When applied to the crossing equation, such dispersive transforms lead to sum rules that suppress the double-twist sector of…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

Using classical density functional theory (DFT) in a modified mean-field approximation we investigate the fluid phase behavior of quasi-two dimensional dipolar fluids confined to a plane. The particles carry three-dimensional dipole moments…

Unlike conformal boundary conditions, conformal defects of Virasoro minimal models lack classification. Alternatively to the defect perturbation theory and the truncated conformal space approach, we employ open string field theory (OSFT)…

Recently an efficient numerical method has been developed to implement the constraints of crossing symmetry and unitarity on the operator dimensions and OPE coefficients of conformal field theories (CFT) in diverse space-time dimensions. It…

In this paper we classify integrable conformal defects in N=4 SYM theory for which the scalar fields pick up a non-trivial vacuum expectation value. Defects of this form correspond to Dirichlet boundary conditions that have a pole at the…