Related papers: Configuration interaction approaches for solving q…

The localization of electrons in the field of isolated nonmagnetic impurity atoms on the surface of a nanotube in a magnetic field is considered. A model of a Gaussian separable impurity potential capable of localizing an electron at any…

We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…

We investigate the ground and excited states of interacting electrons in a quantum point contact using exact diagonalization method. We find that strongly localized states in the point contact appear when a new conductance channel opens due…

The impurities, introduced intentionally or accidentally into certain materials, can significantly modify their characteristics or reveal their intrinsic physical properties, and thus play an important role in solid-state physics. Different…

We have completed a numerical investigation of the Anderson-Hubbard model for three-dimensional simple cubic lattices using a real-space self-consistent Hartree-Fock decoupling approximation for the Hubbard interaction. In this formulation…

We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…

We study the influence of electron-electron interactions on the electronic properties of disordered materials. In particular, we consider the insulating side of a metal-insulator transition where screening breaks down and the…

Quantum metrology makes use of coherent superpositions to detect weak signals. While in principle the sensitivity can be improved by increasing the density of sensing particles, in practice this improvement is severely hindered by…

We address the interaction between two quantum systems (A and B) that is mediated by their common linear environment. If the environment is out of equilibrium the resulting interaction violates Onsager relations and cannot be described by a…

The interaction of a bulk electron with conducting surfaces is studied by means of Bohm-Pines transformation in the second quantization formalism. The effective interaction potentials are obtained for the case of one plane and two plane…

Engineering wear models are generally empirical and lack connections to the physical processes of debris generation at the nanoscale to microscale. Here, we thus analyze wear particle formation for sliding interfaces in dry contact with…

The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…

The electronic structure near defects (such as impurities) in superconductors is explored using a new, fully self-consistent technique. This technique exploits the short-range nature of the impurity potential and the induced change in the…

The electronic structure of diluted magnetic semiconductors is studied, especially focusing on the hole character. The Haldane-Anderson model is extend to a magnetic impurity, and is analyzed in the Hartree-Fock approximation. Due to the…

The configuration interaction approach provides a conceptually simple and powerful approach to solve the Schr\"odinger equation for realistic molecules and materials but is characterized by an unfavourable scaling, which strongly limits its…

We present a theoretical study of the exchange interaction in a system of spatially disordered magnetic moments. A typical example of such a system is an impurity semiconductor, whose magnetic properties are associated with the exchange…

Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…

A new formalism to calculate electronic states of vacancies in diamond has been developed using many-body techniques.This model is based on prevoius molecular models but does not use configuration interaction and molecular orbital…

We present an extension of the spin-adapted configuration-interaction method for the computation of four electrons in a quasi two-dimensional quantum dot. By a group-theoretical decomposition of the basis set and working with relative and…

Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…