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Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a…
The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
DC-electric field, being screened in 3D semiconductors, normally decays monotonically in space. Experimental studies of the DC electric field screening in Si-SiO$_2$ multiple quantum wells by electric field induced optical second-harmonic…
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the…
We investigate Ge mixing at the Si(001) surface and characterize the $2\times N$ Si(001) reconstruction by means of hybrid quantum and molecular mechanics calculations (QM/MM). Avoiding fake elastic dampening, this scheme allows to…
A recent discovery of the pair density wave (PDW) order creates a stir in understanding an underlying physics in the pseudogap states of the cuprate high temperature superconductors. We have performed a Spectroscopic Imaging Scanning…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…
A systematic global investigation of pairing properties based on all available experimental data on pairing indicators has been performed for the first time in the framework of covariant density functional theory. It is based on separable…
We present an analytic theory unraveling the microscopic mechanism of instabilities within interacting $D$-dimensional Fermi liquid. Our model consists of a $D$-dimensional electron gas subject to an instantaneous electron-electron…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
While the periodic equation-of-motion coupled-cluster (EOM-CC) method promises systematic improvement of electronic band gap calculations in solids, its practical application at the singles and doubles level (EOM-CCSD) is hindered by severe…
One of the key motivations for the development of atomically resolved spectroscopic imaging STM (SI-STM) has been to probe the electronic structure of cuprate high temperature superconductors. In both the d-wave superconducting (dSC) and…
The integration of photonic components into surface ion traps provides a scalable approach for trapped-ion quantum computing, sensing, and metrology, enabling compact systems with enhanced stability and precision. However, the introduction…
Conformal field theories (CFTs) feature prominently in high-energy physics, statistical mechanics, and condensed matter. For example, CFTs govern emergent universal properties of systems tuned to quantum phase transitions, including their…
Electric dipole moments (EDMs) of elementary particles and atoms probe violations of T and P symmetries and consequently of CP if CPT is an exact symmetry. We point out that EDMs can also serve as sensitive probes of CPT-odd, CP-even…
Using angle-resolved photoemission spectroscopy (ARPES) and low-energy electron diffraction (LEED), together with density-functional theory (DFT) calculation, we report the formation of charge density wave (CDW) and its interplay with the…
We study the Dirac equation for quasiparticles in gapped graphene with two oppositely charged impurities by using the technique of linear combination of atomic orbitals and variational Galerkin--Kantorovich method. We show that for…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…