Related papers: Comment on: Locally self-consistent embedding appr…
We study the phase diagrams and thermodynamic properties of a system of coexisting itinerant electrons and local pairs (LP), in the presence of diagonal disorder. The model considered takes into account both the charge exchange couplings,…
We study the electronic properties of GaAs-AlGaAs superlattices with intentional correlated disorder by means of photoluminescence and vertical dc resistance. The results are compared to those obtained in ordered and uncorrelated disordered…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
We study Anderson localization in quasi--one--dimensional disordered wires within the framework of the replica $\sigma$--model. Applying a semiclassical approach (geodesic action plus Gaussian fluctuations) recently introduced within the…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
The self-consistent theory of Anderson localization of quantum particles or classical waves in disordered media is reviewed. After presenting the basic concepts of the theory of Anderson localization in the case of electrons in disordered…
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a…
Single-electron capacitance spectroscopy precisely measures the energies required to add individual electrons to a quantum dot. The spatial extent of electronic wavefunctions is probed by investigating the dependence of these energies on…
The localized operator partitioning method [Y. Khan and P. Brumer, J. Chem. Phys. 137, 194112 (2012)] rigorously defines the electronic energy on any subsystem within a molecule and gives a precise meaning to the subsystem ground and…
Electron energy-loss spectroscopy (EELS) and cathodoluminescence (CL) are widely used experimental techniques for characterization of nanoparticles. The discrete dipole approximation (DDA) is a numerically exact method for simulating…
We introduce an extension of the dynamical mean field approximation (DMFA) which retains the causal properties and generality of the DMFA, but allows for systematic inclusion of non-local corrections. Our technique maps the problem to a…
Swift electrons passing near or through metallic structures have proven to be an excellent tool for studying plasmons and other types of confined optical modes involving collective charge oscillations in the materials hybridized with…
In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…
The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show…
A general method is proposed for calculating a fully k-dependent, continuous, and causal spectral function A(k,E) within the recently introduced nonlocal version of the coherent-potential approximation (NLCPA). The method involves the…
We have recently proposed a quantum control method based on the knowledge of the energy spectrum as a function of an external control parameter [Phys. Rev. Lett. {\bf 99}, 036806 (2007)]. So far, our method has been applied to connect the…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
We analyze the localization properties of the disordered Hubbard model in the presence of a synthetic magnetic field. An analysis of level spacing ratio shows a clear transition from ergodic to many-body localized phase. The transition…