相关论文: Point defect energetics in silicon using the LDA+U…

We have investigated electronic properties of the degenerate multi-orbital Hubbard model, in the limit of large spatial dimension. A new local model, including a doubly degenerate strongly correlated site has been introduced and solved in…

SiD is a robust, silicon-based detector proposed for the International Linear Collider (ILC). SiD employs a sampling silicon-tungsten electromagnetic calorimeter (ECal) to accurately measure the energies of electrons, positrons, and photons…

The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…

The energy loss of charged particles in silicon can be approximated by a simple analytical model. With help of measured charge deposits in individual channels of hit clusters their position and energy can be estimated. Deposits below…

Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…

The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…

An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows that the four-lithium-atom substitutional point defect is…

We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…

We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…

We propose a device for studying the Fermi-Hubbard model with long-range Coulomb interactions using an array of quantum dots defined in a semiconductor two-dimensional electron gas system. Bands with energies above the lowest energy band…

We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii)…

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…

We present first preliminary studies of $\Lambda$ and $\bar{\Lambda}$ production in the pseudorapidity region $2.5 < |\eta| < 4$, covered by the forward radial-drift TPCs (FTPCs) in STAR. The FTPCs provide momentum and charge determination…

Within the framework of the local electron density functional theory, an ab-initio method is proposed that takes into account the self-interaction energy correction (SIC) for the crystal potential. The principle of dividing the unit cell…

A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently-introduced approach…

We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with the…

We study numerically the ground-state properties of the repulsive Hubbard model for spin-1/2 electrons on two-dimensional lattices with disordered on-site energies. The projector quantum Monte Carlo method is used to obtain very accurate…

The considerable difference between early and late universe measurements of the Hubble constant, called the Hubble tension, poses a potential challenge to the standard $\Lambda$CDM cosmological model. We examine an interacting dark…