Related papers: Atomistic $k.p$ theory
Quantum measurement is a fundamental cornerstone of experimental quantum computations. The main issues in current quantum measurement strategies are the high number of measurement rounds to determine a global optimal measurement output and…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
We study the band structure of semiconductor nanowires with quantum dots embedded in them. The band structure is calculated using the Rayleigh-Ritz variational method. We consider quantum dots of two different types, one type is defined by…
In this work we derive a ready-to-use symmetry invariant expansion of the full-zone 30-band k.p Hamiltonian for the Td point group. In order to find respective parameters, the band structures of III-V materials were calculated within a…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
The realization of large-scale fully controllable quantum systems is an exciting frontier in modern physical science. We use atom-by-atom assembly to implement a novel platform for the deterministic preparation of regular arrays of…
Developing a bottom-up (molecular) theory for the electromechanical response of aperiodic materials is a prerequisite for understanding the piezoelectric properties of systems such as nanoparticles, (non-crystalline) polymers, or…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Atomically engineered artificial lattices are a useful tool for simulating complex quantum phenomena, but have so far been limited to the study of Hamiltonians where electron-electron interactions do not play a role -- but it's precisely…
A new method to calculate cross sections for $(p,pn)$ and $(p,2p)$ reactions measured under inverse kinematics conditions is proposed. The method uses the prior form of the scattering transition amplitude, and replaces the exact three-body…
We establish methods for quantum state tomography based on compressed sensing. These methods are specialized for quantum states that are fairly pure, and they offer a significant performance improvement on large quantum systems. In…
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…
Atoms are ideal quantum sensors and quantum light emitters. Interfacing atoms with nanophotonic devices promises novel nanoscale sensing and quantum optical functionalities. But precise optical control of atomic states in these devices is…
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling their charge dynamics has been hindered over recent decades due…
Many experiments in quantum information aim at creating multi-partite entangled states. Quantifying the amount of entanglement that was actually generated can, in principle, be accomplished using full-state tomography. This method requires…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
We develop a dynamical coupled-channels model of K^- p reactions, aiming at extracting the parameters associated with hyperon resonances and providing the elementary antikaon-nucleon scattering amplitudes that can be used for investigating…
Comparison of the thermodynamic entropy with Boltzmann's principle shows that under conditions of constant volume the total number of arrangements in simple thermodynamic systems with temperature-independent heat capacities is TC/k. A…
It was recently observed that in certain thermalizing many-body systems, measuring the complement of a subsystem that thermalized to infinite temperature in a suitable orthonormal basis gives rise to approximate quantum state k-designs as…
Extensive calculations of the electric-dipole matrix elements in alkali-metal atoms are conducted using the relativistic all-order method. This approach is a linearized version of the coupled-cluster method, which sums infinite sets of…