Related papers: Implementation of the LDA+U method using the full …
Towards radiation tolerant sensors for pico-second timing, several dopants are explored. Using a common mask, CNM produced LGADs with boron, boron + carbon and gallium implanted gain layers are studied under neutron and proton irradiation.…
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, which is a classical…
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth…
Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
Using the local spin-density approximation (LSDA) and the (non self-consistent) GW approach, the (quasi-particle) band structure is calculated for MnTe in zinc-blende geometry. Different parameters characterizing the electronic structure…
Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density approximation plus a Hubbard U correction (LDA+U) as the starting point. Good agreement between the G0W0 density of states and…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
We implemented combination of DMFT and $GW$ in its fully self-consistent way, one shot $GW$ approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H$_2$ molecule as compared to more…
The mathematical P2D model is a system of strongly coupled nonlinear parabolic-elliptic equations that describes the electrodynamics of lithium-ion batteries. In this paper, we present the numerical analysis of a finite element-implicit…
The piecewise linearity condition on the total energy with respect to the total magnetization of finite quantum systems is derived, using the infinite-separation-limit technique. This generalizes the well-known constancy condition, related…
We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long…
This paper presents an efficient optimization technique for gridless {2-D} line spectrum estimation, named decoupled atomic norm minimization (D-ANM). The framework of atomic norm minimization (ANM) is considered, which has been…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
A new computational method for reconstructing a potential from the Dirichlet-to-Neumann map at positive energy is developed. The method is based on D-bar techniques and it works in absence of exceptional points -- in particular, if the…
The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been…
Quantum plasmonics of few electrons that was reported a few years ago in photodoping experiments has received little or no attention in doped nanomaterials both theoretically and experimentally. There are no studies of quantum plasmonics of…
The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy associated with electron-hole self-interaction. To avoid an…
Motivated by recent work on two dimensional (2D) harmonic component recovery via atomic norm minimization (ANM), a fast 2D direction of arrival (DOA) off-grid estimation based on ANM method was proposed. By introducing a matrix atomic norm…