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Defects in conformal field theories (CFTs) play a key role in critical phenomena by modifying scaling behaviors and generating new universality classes. We introduce Parisi-Sourlas (PS) supersymmetry in the presence of extended operators…
We initiate the study of intersecting surface operators/defects in four-dimensional quantum field theories (QFTs). We characterize these defects by coupled 4d/2d/0d theories constructed by coupling the degrees of freedom localized at a…
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
We analyze the defect scaling Lee-Yang model from the perturbed defect conformal field theory (DCFT) point of view. First the defect Lee-Yang model is solved by calculating its structure constants from the sewing relations. Integrable…
A state in a quantum system with a given global symmetry, $G$, can be sensitive to the presence of boundaries, which may either preserve or break this symmetry. In this work, we investigate how conformal invariant boundary conditions…
We study defect CFT within the framework of holographic duality, emphasizing the impact of corner contributions. We model distinct conformal defects using interface branes that differ in tensions and are connected by a corner. Employing the…
We perform exact computations of correlation functions of 1/2-BPS local operators and protected operator insertions on the 1/8-BPS Wilson loop in $\mathcal{N}=4$ SYM. This generalizes the results of our previous paper arXiv:1802.05201,…
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…
It is believed that the density functional theory (DFT) describes most elements with s, p and d orbitals very well, except some materials that having strongly localized and correlated valence electrons. In this work, we find that the widely…
Hybrid functionals often improve considerably the accuracy of density-functional calculations, in particular of quantities resulting from the band structure. In plane-wave (PW) calculations this benefit comes at the cost of an increase in…
Topological/perfectly-transmissive defects play a fundamental role in the analysis of the symmetries of two dimensional conformal field theories (CFTs). In the present work, spin chain regularizations for these defects are proposed and…
In this paper we consider the problem of constructing graph Fourier transforms (GFTs) for directed graphs (digraphs), with a focus on developing multiple GFT designs that can capture different types of variation over the digraph…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
Measurements of angular correlations in nuclear beta decay are important tests of the Standard Model (SM). Among those, the so-called D correlation parameter occupies a particular place because it is odd under time reversal, and because the…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…