相关论文: Spatial non-locality of electronic correlations be…

We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…

Pseudogap physics in strongly correlated systems is essentially scale dependent. We generalize the dynamical mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via…

Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…

In this paper the extension of the functional setting customarily adopted in General Relativity (GR) is considered. For this purpose, an explicit solution of the so-called Einstein's\ Teleparallel problem is sought. This is achieved by a…

A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…

Excess transient noise artifacts, or glitches impact the data quality of ground-based gravitational-wave (GW) detectors and impair the detection of signals produced by astrophysical sources. Mitigation of glitches is crucial for improving…

The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…

The ground-state many-body electron momentum density, which can be probed by x-ray Compton scattering, holds insights into the electronic structure of materials. Comparisons between the measured so-called Compton profiles and the…

We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…

Density functional theory (DFT) is routinely employed in material science and in quantum chemistry to simulate weakly correlated electronic systems. Recently, deep learning (DL) techniques have been adopted to develop promising functionals…

The real-time dynamics of local magnetic moments exchange coupled to a metallic system of conduction electrons is subject to dissipative friction even in the absence of spin-orbit coupling. Phenomenologically, this is usually described by a…

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…

This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…

The first law of geography is a cornerstone of spatial analysis, emphasizing that nearby and related locations tend to be more similar, however, defining what constitutes "near" and "related" remains challenging, as different phenomena…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

Electrons on Fermi arcs (FAs), a hallmark of Weyl semimetals, exhibit chiral transport harboring chiral anomaly, negative magnetoresistance, and Majorana zero modes. While FAs were observed in exemplary Weyl semimetal TaAs and Co3Sn2S2, the…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…

The theoretical description of photoemission spectra of transition metals was greatly improved recently by accounting for the correlations between the d electrons within the local spin density approximation (LSDA) plus dynamical mean field…

We propose a simple, nonlocal modification to general relativity (GR) on large scales, which provides a model of late-time cosmic acceleration in the absence of the cosmological constant and with the same number of free parameters as in…