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

We propose a minimal effective impurity model that captures the phenomenology of the Mott-Hubbard metal-insulator transition (MIT) of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean…

This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…

We extend the two leading methods for the \emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory for superconductors (SCDFT), to include plasmonic effects.…

We present a detailed analysis of the critical behavior close to the Mott-Anderson transition. Our findings are based on a combination of numerical and analytical results obtained within the framework of Typical-Medium Theory (TMT-DMFT) -…

Mesoscopic fluctuations and correlations of the local density of states are studied near metal-insulator transitions in disordered interacting electronic systems. We show that the multifractal behavior of the local density of states…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

Multi-fractal model for dissipation field has been used to provide a detailed structure for the critical exponent \sigma describing the scaling form of dissipation \epsilon that appears to exhibit an interesting universality covering…

We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…

The efficient multiangle centered discrete fractional Fourier transform (MA-CDFRFT) [1] has proven to be a useful tool for time-frequency analysis; in this paper, we generalize the MA-CDFRFT to general M -periodic transforms, which, among…

This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…

By comparing the responses to an in-plane magnetic field near the metal-insulator transition (MIT), we find that the observed MIT in Si MOSFETs can be described by the non-perturbative Mott-Hubbard scenario. Interrelations between…

We integrate ambipolar quantum dots in silicon fin field-effect transistors using exclusively standard complementary metal-oxide-semiconductor fabrication techniques. We realize ambipolarity by replacing conventional highly-doped source and…

We study the Anderson model of localization with anisotropic hopping in three dimensions for weakly coupled chains and weakly coupled planes. The eigenstates of the Hamiltonian, as computed by Lanczos diagonalization for systems of sizes up…

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…

We study the properties of the dilaton in a soft-wall background using two solutions of the Einstein equations. These solutions contain an asymptotically AdS metric with a nontrivial scalar profile that causes both the spontaneous breaking…

Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…

In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…

We discuss the binding energy E_b of impurities in semiconductors within density functional theory (DFT) and the GW approximation, focusing on donors in nanowires as an example. We show that DFT succeeds in the calculation of E_b from the…

Motivated by the discovery of superconductivity in boron-doped (B-doped) diamond, we investigate the localization and superconductivity in heavily doped semiconductors. The competition between Anderson localization and s-wave…