相关论文: Localization, disorder and boson peak in an amorph…

The numerical precision of density-functional-theory (DFT) calculations depends on a variety of computational parameters, one of the most critical being the basis-set size. The ultimate precision is reached with an infinitely large basis…

Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…

Quantum particles in a disordered potential, photons or classical waves in a random medium, or the universe expansion in a fluctuating cosmic field, all share Anderson localization as a communality. In general, localization is enhanced for…

We present a random matrix approach to study general vibrational properties of stable amorphous solids with translational invariance using the correlated Wishart ensemble. Within this approach, both analytical and numerical methods can be…

Numerical approaches to Anderson localization face the problem of having to treat large localization lengths while being restricted to finite system sizes. We show that by finite-size scaling of the probability distribution of the local…

Partial localization is the phenomenon of self-aggregation of mass into high-density structures that are thin in one direction and extended in the others. We give a detailed study of an energy functional that arises in a simplified model…

The conditions for the formation of zero-energy peak in the density of states (DOS) in the normal metal / insulator / diffusive ferromagnet / insulator / s-wave superconductor (N/I/DF/I/S) junctions are studied by solving the Usadel…

Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…

The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…

Results of large-scale numerical simulations are reported on the Anderson localization in a two-dimensional square lattice tight-binding model with random flux. Localization lengths, fluctuations of the conductance, and the density of…

Simulation and experimental studies have demonstrated non-equilibrium ordering in driven colloidal suspensions: with increasing driving force, a uniform colloidal mixture transforms into a locally demixed state characterized by the lane…

The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…

Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…

The superadiabatic dynamical density functional theory (superadiabatic-DDFT) is a promising new method for the study of colloidal systems out-of-equilibrium. Within this approach the viscous forces arising from interparticle interactions…

In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…

Nuclear density functional theory (DFT) is the only microscopic, global approach to the structure of atomic nuclei. It is used in numerous applications, from determining the limits of stability to gaining a deep understanding of the…

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…

Density of states, dynamic (optical) conductivity and phase diagram of paramagnetic two-dimensional Anderson-Hubbard model with strong correlations and disorder are analyzed within the generalized dynamical mean-field theory (DMFT+Sigma…

The local density of states (LDOS) in finite quantum wires is calculated as a function of discrete energies and position along the wire. By using a combination of numerical density matrix renormalization group (DMRG) calculations and…