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In this thesis, we consider two approaches to the study of correlation functions in one-dimensional defect Conformal Field Theories (dCFT$_1$), in particular those defined by 1/2-BPS Wilson line defects in the three- and four-dimensional…

Many real-world networks are characterized by directionality; however, the absence of an appropriate Fourier basis hinders the effective implementation of graph signal processing techniques. Inspired by discrete signal processing, where…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

We offer a streamlined and computationally powerful characterization of higher representations (higher charges) for defect operators under generalized symmetries, employing the powerful framework of Symmetry TFT $\mathcal{Z}(\mathcal{C})$.…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…

Boundary conformal field theory (BCFT) provides a universal framework for critical phenomena in the presence of boundaries. We determine BCFT data for the normal and ordinary boundary universality classes of the $1+1$-dimensional boundaries…

Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…

We study symmetry-breaking line defects in the Wilson-Fisher theory with $O(2N+1)$ global symmetry near four dimensions and symmetry-preserving surface defects in a cubic model with $O(2N)$ global symmetry near six dimensions. We introduce…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…

The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to…

The existence of an exactly marginal deformation in a conformal field theory is very special, but it is not well understood how this is reflected in the allowed dimensions and OPE coefficients of local operators. To shed light on this…

Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…

Scalar-fermion models, such as the Gross-Neveu-Yukawa model, admit natural $1d$ defects given by the exponential of a scalar field integrated along a straight line. In $4-\varepsilon$ dimensions the defect coupling is weakly relevant and…

Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…

We study half-BPS line defects in $\mathcal{N}=2$ superconformal theories using the bootstrap approach. We concentrate on local excitations constrained to the defect, which means the system is a $1d$ defect CFT with $\mathfrak{osp}(4^*|2)$…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…