Related papers: Embedding for bulk systems using localized atomic …
We formulate a model of a semiconductor Quantum Dot laser with injection of spin-polarized electrons. As compared to higher-dimensionality structures, the Quantum-Dot-based active region is known to improve laser properties, including the…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…
We describe and discuss a solid state proposal for quantum computation with mobile spin qubits in one-dimensional systems, based on recent advances in spintronics. Static electric fields are used to implement a universal set of quantum…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
An atom placed inside a cavity of finite dimension offers many interesting features, and thus has been a topic of great current activity. This work proposes a density functional approach to pursue both ground and excited states of a…
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…
Discrete degrees of freedom, such as spin and orbital, can provide intriguing strategies to manipulate electrons, photons, and phonons. With a spin degree of freedom, topological insulators have stimulated intense interests in…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
The phenomenon of mesoscopic Spin-Hall effect reveals in a nonequilibrium spin accumulation (driven by electric current) at the edges of a ballistic conductor or, more generally, in the regions with varying electron density. In this paper…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
The Kohn-Luttinger envelope-function method is generalized to the case of heterostructures with atomically sharp heterojunctions based on lattice-matched layers of related semiconductors with zinc-blende symmetry. For electron states near…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
Defects in wide-bandgap semiconductors provide a pathway for applications in quantum information and sensing in solid state materials. The silicon vacancy in silicon carbide has recently emerged as a new candidate for optical control of…
We study embedding a subset $K$ of the unit sphere to the Hamming cube $\{-1,+1\}^m$. We characterize the tradeoff between distortion and sample complexity $m$ in terms of the Gaussian width $\omega(K)$ of the set. For subspaces and several…