Related papers: The AiiDA-KKR plugin and its application to high-t…
A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U…
We introduce three new analytical and semi-analytical tools that allow one to determine the topological character of impurity Shiba chains. The analytical methods are based on calculating the effective Green's function of an infinite…
Using high-throughput automation of ab-initio impurity embedding simulations, we created a database of $3d$ and $4d$ transition metal defects embedded into the prototypical topological insulator (TI) Bi$_2$Te$_3$. We simulate both single…
The quasiparticle interference (QPI) technique is a powerful tool that allows to uncover the structure and properties of electronic structure of a material combined with scattering properties of defects at surfaces. Recently this technique…
Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and…
The Green function plays an essential role in the Kohn-Korringa-Rostocker (KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
In this paper, we present a new version of the $i$QIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo…
InteGriTy is a software package that performs topological analysis following AIM approach on electron densities given on 3D grids. Use of tricubic interpolation is made to get the density, its gradient and hessian matrix at any required…
The accurate determination of the electronic structure of strongly correlated materials using first principle methods is of paramount importance in condensed matter physics, computational chemistry, and material science. However, due to the…
Hybrid quantum systems offer a promising platform for studying quantum phenomena and developing applied technologies, benefiting from the individual strengths of their components. Here, we present a novel hybrid quantum platform composed of…
Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems. Here we introduce the Quantum Point Defect (QPOD) database…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
We have performed a computational screening of topological two-dimensional (2D) materials from the Computational 2D Materials Database (C2DB) employing density functional theory. A full \textit{ab initio} scheme for calculating hybrid…
An emergent and promising tensor-network-based impurity solver is to represent the path integral as a matrix product state, where the bath is analytically integrated out using Feynman-Vernon influence functional. Here we present an approach…
Shattered Pellet Injection (SPI) has become a critical technique for mitigating plasma disruptions in fusion devices, yet optimizing its efficiency demands a proper understanding of the interaction between impurity dynamics and MHD…
Quantitative descriptions of strongly correlated materials pose a considerable challenge in condensed matter physics and chemistry. A promising approach to address this problem is quantum embedding methods. In particular, the dynamical…
Shortly after the discovery of topological band insulators, topological Kondo insulators (TKIs) have also been theoretically predicted. The latter has ignited revival interest in the properties of Kondo insulators. Currently, the…
An efficient surface integral equation-based method is proposed for the analysis of electromagnetic scattering from multilayered media containing complex periodic inclusions. The proposed method defines equivalent currents at the interfaces…
We propose a practical implementation of high-order fully implicit Runge-Kutta(IRK) methods in a multiple precision floating-point environment. Although implementations based on IRK methods in an IEEE754 double precision environment have…