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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…
We deform a defect conformal field theory by an exactly marginal bulk operator and we consider the dependence on the marginal coupling of flat and spherical defect expectation values. For even dimensional spherical defects we find a…
We explore a $C$-theorem in defect conformal field theories (DCFTs) that unify all the known conjectures and theorems until now. We examine as a candidate $C$-function the additional contributions from conformal defects to the sphere free…
Supersymmetric conformal field theories (SCFTs) form a unique subset of quantum field theories which provide powerful insights into strongly coupled critical phenomena. Here, we present a microscopic and non-perturbative realization of the…
We propose a prescription for describing correlation functions in higher-dimensional defect conformal field theories (DCFTs) by those in ancillary conformal field theories (CFTs) without defects, which is a vast generalization of the image…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
In this work, we present a first-principles density functional theory (DFT) computational investigation of the luminescence and absorption lineshapes associated with the neutral carbon-oxygen interstitial pair (CiOi) defect in silicon. We…
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional approximations (DFAs) have systematic…
A conformal field theory (CFT) in dimension $d\geq 3$ coupled to a planar, two-dimensional, conformal defect is characterized in part by a "central charge" $b$ that multiplies the Euler density in the defect's Weyl anomaly. For defect…
We explore the connection between the global symmetry quantum numbers of line defects and 't Hooft anomalies. Relative to local (point) operators, line defects may transform projectively under both internal and spacetime symmetries. This…
We introduce a simple model to realize the free real scalar CFT on the fuzzy sphere. The model is structurally similar to the original model that realizes the 3D Ising CFT on the fuzzy sphere. Owing to the shift symmetry of the free scalar,…
We consider perturbation defects obtained by perturbing a 2D conformal field theory (CFT) by a relevant operator on a half-plane. If the perturbed bulk theory flows to an infrared fixed point described by another CFT, the defect flows to a…
Defects in conformal field theories are interesting objects to study from both formal and applied points of view. In this paper, we construct conformal defects in free scalar field CFTs in diverse dimensions. After discussing the possible…
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Statistical errors in ground state observables and single-particle properties of spherical even-even nuclei and their propagation to the limits of nuclear landscape have been investigated in covariant density functional theory (CDFT) for…
We explore some consequences of the crossing symmetry for defect conformal field theories, focusing on codimension one defects like flat boundaries or interfaces. We study surface transitions of the 3d Ising and other O(N) models through…
Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy levels at interfaces. We introduce lrLOSC to correct…
The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…