Related papers: A composite ansatz for the calculation of dynamica…
X-ray reflectivity (XRR) is widely used for thin-film structure analysis, and XRR data analysis involves minimizing the difference between an XRR curve calculated from model parameters describing the thin-film structure. This analysis takes…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
Several studies have so far investigated transport properties of strongly correlated systems. Interesting features of these materials are the lack of resistivity saturation well beyond the Mott-Ioffe-Regel limit and the scaling of the…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…
Learning a distribution conditional on a set of discrete-valued features is a commonly encountered task. This becomes more challenging with a high-dimensional feature set when there is the possibility of interaction between the features. In…
We have investigated the electronic structure of Ba3InIr2O9 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+$U$) in the framework of the fully…
The non-Fermi liquid physics at the edge of fractional quantum Hall systems is described by specific chiral Conformal Field Theories with central charge c=1. The charged quasi-particles in these theories have fractional charge and obey a…
Compositional data, representing proportions constrained to the simplex, arise in diverse fields such as geosciences, ecology, genomics, and microbiome research. Existing nonparametric density estimation methods often rely on…
In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We study here the small-angle scattering structure factor for deterministic fat fractals in the reciprocal space. It is shown that fat fractals are exact self-similar in the range of iterations having the same values of the scaling factor,…
Rapid and reliable assessment of the intrinsic reactivity of amorphous aluminosilicates is critical for their application in alkali-activated materials (AAMs) and blended cements. Although physics-informed glass-structure descriptors have…
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…
Diagrammatic extensions of dynamical mean field theory (DMFT) such as the dynamical vertex approximation (D$\Gamma$A) allow us to include non-local correlations beyond DMFT on all length scales and proved their worth for model calculations.…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
Electromagnetic waves in a system with a space and time dependent boundary experience both diffraction and Doppler-like frequency conversion. In order to analyse such situations, conventional methods call for either the eigenmodes or the…
Warm dense matter (WMD) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM needs to be created dynamically. It is typically laser or…