相关论文: Multifractality of ab initio wave functions in dop…

Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…

Multifractal Detrended Fluctuation Analysis (MFDFA) has emerged as a standard tool for characterizing scale invariance in complex systems, yet its application to discrete spin models is frequently marred by reports of ``spurious…

The wavefunction statistics at the Anderson transition in a 2d disordered electron gas with spin-orbit coupling is studied numerically. In addition to highly accurate exponents ($\alpha_0{=}2.172\pm 0.002, \tau_2{=}1.642\pm 0.004$), we…

Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…

We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…

We develop and test a method that integrates many-electron weak-field asymptotic theory (ME-WFAT) [Phys. Rev. A 89, 013421 (2014)] in the integral representation (IR) into the density functional theory (DFT) framework. In particular, we…

We consider the correlation of two single-particle probability densities $|\Psi_{E}({\bf r})|^{2}$ at coinciding points ${\bf r}$ as a function of the energy separation $\omega=|E-E'|$ for disordered tight-binding lattice models (the…

We propose a technique of compensating the spurious reflections implied by the multiple-scattering (MS) method, commonly used for analyzing finite photonic crystal (PC) systems, to obtain exact values of characteristic parameters, such as…

It is well-known that magnetic impurities can change the symmetry class of disordered metallic systems by breaking spin and time-reversal symmetry. At low temperature these symmetries can be restored by Kondo screening. It is also known…

This paper presents an innovative set of tools to support a methodology for the multichannel interpolation (MCI) of a discrete signal. It is shown that a bandlimited signal $f$ can be exactly reconstructed from finite samples of $g_k$…

Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…

We study multifractal properties of wave functions for a one-parameter family of quantum maps displaying the whole range of spectral statistics intermediate between integrable and chaotic statistics. We perform extensive numerical…

Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…

We introduce a duality for Affine Iterated Function Systems (AIFS) which is naturally motivated by group duality in the context of traditional harmonic analysis. Our affine systems yield fractals defined by iteration of contractive affine…

We find that multifractal scaling is a robust property of a large class of continuous stochastic processes, constructed as exponentials of long-memory processes. The long memory is characterized by a power law kernel with tail exponent…

It has recently been shown that interference effects in disordered systems give rise to two non-trivial structures: the coherent backscattering (CBS) peak, a well-known signature of interference effects in the presence of disorder, and 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 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…

Conduction band-edge spin-orbit splitting (SOS) in monolayer transition metal dichalcogenides determines a competition between bright and dark excitons and sets conditions for spintronics applications of these semiconductors. Here, we…

Through a combination of rigorous analytical derivations and extensive numerical simulations, this work reports an exotic multifractal behavior, dubbed "logarithmic multifractality", in effectively infinite-dimensional systems undergoing…