Related papers: Surface Passivation in Empirical Tight Binding
We propose a series of dissipation-assisted entanglement generation protocols that can be implemented on a trapped-ion quantum simulator. Our approach builds on the single-site molecular electron transfer (ET) model recently realized in the…
Scalable quantum computing currently requires a large array of qubit integration, but present two-dimensional interconnects face challenges such as wiring congestion, electromagnetic interference, and limited cryogenic space. To overcome…
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
The tight-binding (TB) model is a widely adopted approximation scheme for describing light propagation in waveguide arrays. Despite its success, its validity in $\mathcal{PT}$-symmetric systems characterized by strong longitudinal…
Surface oxides are associated with two-level systems (TLSs) that degrade the performance of niobium-based superconducting quantum computing devices. To address this, we introduce a predictive framework for selecting metal capping layers…
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…
Squeezed thermal reservoirs, characterized by thermal noise with anisotropic fluctuations, have profound implications in quantum thermodynamics and serve as powerful resources for quantum information. However, their experimental…
Conventional methods of quantum simulation involve trade-offs that limit their applicability to specific contexts where their use is optimal. In particular, the interaction picture simulation has been found to provide substantial asymptotic…
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic…
A recent experiment [Lanting et al., PRX, (2014)] claimed to provide evidence of up to $8$-qubit entanglement in a D-Wave quantum annealing device. However, entanglement was measured using qubit tunneling spectroscopy, a technique that…
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…
A derivation of non-adiabatic coupling vectors for the density functional based tight binding method (DFTB) between ground and excited states is presented. The analytical result is valid both for semi-local and long-range corrected DFTB and…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated…
The spin-boson model, involving spins interacting with a bath of quantum harmonic oscillators, is a widely used representation of open quantum systems. Trapped ions present a natural platform for simulating the quantum dynamics of such…
A Bose-Hubbard Hamiltonian, modeling cold bosons in an optical lattice, is used to simulate the dynamics of interacting open quantum systems as subsystems a larger closed system, avoiding complications like the introduction of baths,…