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One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…

Precise and accurate predictions of the two-dimensional (2D) material's fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, evaluated the predictivity of the GW approach in its several…

We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…

Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…

Density Functional Theory (DFT) stands as a widely used and efficient approach for addressing the many-electron Schr\"odinger equation across various domains such as physics, chemistry, and biology. However, a core challenge that persists…

Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…

This paper is designed to be a practical tool for constructing and investigating two-point correlation functions in defect conformal field theory, directly in physical space, between any two bulk primaries or between a bulk primary and a…

Small system sizes are a well known source of error in DFT calculations, yet computational constraints frequently dictate the use of small supercells, often as small as 96 atoms in oxides and compound semiconductors. In ionic compounds,…

We extend the post-processing finite-size (FS) correction method, developed by Kwee, Zhang, and Krakauer [Phys. Rev. Lett. 100, 126404 (2008)], to spin polarized systems. The method estimates the FS effects in many-body electronic structure…

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…

In this work, we introduce a generalization of the enriched Galerkin (EG) method. The key feature of our scheme is an adaptive two-mesh approach that, in addition to the standard enrichment of a conforming finite element discretization via…

Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the…

An FFT based method is proposed to simulate chemo-mechanical problems at the microscale including fracture, specially suited to predict crack formation during the intercalation process in batteries. The method involves three fields fully…

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…

We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…

We review investigations on defects in systems described by real scalar fields in (D,1) space-time dimensions. We first work in one spatial dimension, with models described by one and two real scalar fields, and in higher dimensions. We…

We initiate the classification of unitary superconformal defects in unitary superconformal field theories (SCFT) of diverse spacetime dimensions $3\leq d \leq 6$. Our method explores general constraints from the defect superconformal…

Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…

We analyse a class of 1D lattice models, known as M$_k$ models, which are characterised by an order-$k$ clustering of spin-less fermions and by ${\cal N}=2$ lattice supersymmetry. Our main result is the identification of a class of (bulk or…

We discuss partition function of 2d CFTs decorated by higher qKdV charges in the thermodynamic limit when the size of the spatial circle goes to infinity. In this limit the saddle point approximation is exact and at infinite central charge…