Related papers: Charge transport through interfaces: a tight-bindi…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
Trapped-ion quantum simulators have demonstrated a long history of studying the physics of interacting spin-lattice systems using globally addressed entangling operations. Here, we seek to broaden and delimit the classes of effective…
Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer potential for significant speedups, existing algorithms…
In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding parameters show good transferability when applied to strained…
Heisenberg-type spin models in the limit of a low number of excitations are useful tools to study basic mechanisms in strongly correlated and magnetic systems. Many of these mechanisms can be experimentally tested using ultracold atoms.…
Transport in electronic devices based on high-Tc superconductors depends critically on the charge redistribution at interfaces, since the band structure is modified on a local scale. Using the density functional theory approach for relaxed…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
This paper applies a symmetry-adapted method to examine the influence of deformation and defects on the electronic structure and band structure in carbon nanotubes. First, the symmetry-adapted approach is used to develop the analog of Bloch…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
In typical flat-band models, defined as nearest-neighbor tight-binding models, flat bands are usually pinned to the special energies, such as top or bottom of dispersive bands, or band-crossing points. In this paper, we propose a simple…
The entanglement entropy and quantum fidelity in a hard-core-boson model with nearest- and next-nearest-neighbor interactions are studied numerically. By using exact diagonalization and the density matrix renormalization group, the effects…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Correlations derived through single-particle approximations of the many-body problem frequently result in erroneously inflated or diminished physical properties. In the context of transition metals, the impact of correlations can be…
The transport in complex multiple quantum well heterostructures is theoretically described. The model is focused on quantum cascade detectors, which represent an exciting challenge due to the complexity of the structure containing 7 or 8…
We present a detailed study of quantum simulations of coupled spin systems in surface-electrode ion-trap arrays, and illustrate our findings with a proposed implementation of the hexagonal Kitaev model [A. Kitaev, Annals of Physics 321,2…
Twisted bilayer graphene (TBG) has taken the spotlight in the condensed matter community since the discovery of correlated phases at the so-called magic angle. Interestingly, the role of a substrate on the electronic properties of TBG has…
The accurate simulation of real--time quantum transport is notoriously difficult, requiring a consistent scheme to treat incoming and outgoing fluxes at the boundary of an open system. We demonstrate a method to converge non--equilibrium…
Topological insulators (TIs) are a class of materials which are insulating in their bulk form yet, upon introduction of an a boundary or edge, e.g. by abruptly terminating the material, may exhibit spontaneous current along their boundary.…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…