Related papers: Embedding for bulk systems using localized atomic …
We present a framework for analyzing Mott insulators using a material-based tight-binding model. We start with a realistic multiorbital Hubbard model and derive an effective model for the localized electrons through the second-order…
The analysis of manifold valued data using embedding based methods is linked to the problem of finding suitable embeddings. In this paper we are interested in embeddings of quotient manifolds $\mathrm{SO}(3)/\mathcal{S}$ of the rotation…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal…
Optical orientation has been proven as a powerful tool to inject spin-polarized electron and hole populations in III-V and group-IV semiconductors. In particular, the absorption of circularly-polarized light in bulk Ge generates a…
We present a novel representation of coupled matter-photon systems that allows the application of many-body methods developed for purely fermionic systems. We do so by rewriting the original coupled light-matter problem in a…
We present a novel technique, which we term bailout embedding, that can be used to target orbits having particular properties out of all orbits in a flow or map. We explicitly construct a bailout embedding for Hamiltonian systems so as to…
We propose the use of quantum dots formed in a semiconductor nanocolumn for the realization of charge or spin based quantum bits. The radial carrier confinement is achieved by employing conformal overgrowth, while multiple segmented gates…
The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…
We demonstrate that vacancies can induce topologically protected localized electronic excitations within the bulk of a topological insulator, and when sufficiently close, give rise to one-dimensional propagating chiral bulk modes. We show…
The emergence of the orbital degree of freedom in modern orbitronics offers a promising alternative to heavy metals for the efficient control of magnetization. In this context, identifying interfaces that exhibit orbital-momentum locking…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while maintaining a large energy gap. Here, we demonstrate a…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
The generation of an out-of-equilibrium population of spin-polarized carriers is a keystone process for quantum technologies and spintronics alike. It can be achieved through the so-called optical spin orientation by exciting the material…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…