相关论文: Multifractality of ab initio wave functions in dop…
We present a comprehensive study of the destruction of quantum multifractality in the presence of perturbations. We study diverse representative models displaying multifractality, including a pseudointegrable system, the Anderson model and…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We study theoretically the multicritical phenomena of the superconductivity (SC) and antiferromagnetism (AF) in organic conductors $\kappa$-BEDT salts. The phase diagram and the experimental data on the NMR relaxation rate $1/T_1$ is…
Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
Random critical points are generically characterized by multifractal properties. In the field of Anderson localization, Mirlin, Fyodorov, Mildenberger and Evers [Phys. Rev. Lett 97, 046803 (2006)] have proposed that the singularity spectrum…
Optically and magnetically active point defects in semiconductors are interesting platforms for the development of solid-state quantum technologies. Their optical properties are usually probed by measuring photoluminescence spectra, which…
Multifractal analysis has become a powerful signal processing tool that characterizes signals or images via the fluctuations of their pointwise regularity, quantified theoretically by the so-called multifractal spectrum. The practical…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…
We generalize universal relations between the multifractal exponent \alpha_0 for the scaling of the typical wave function magnitude at a (Anderson) localization-delocalization transition in two dimensions and the corresponding critical…
The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…
We analyze the highly non-perturbative regime surrounding the Mott-Hubbard metal-to-insulator transition (MIT) by means of dynamical mean field theory calculations at the two-particle level. By extending the results of Sch\"afer, et al.…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…
Two exact relations between mutlifractal exponents are shown to hold at the critical point of the Anderson localization transition. The first relation implies a symmetry of the multifractal spectrum linking the multifractal exponents with…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…