We present here an algorithm for computing stable, well-defined localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. The algorithm is very fast, limited only by diagonalization of two matrices with dimension the size of the number of virtual orbitals. Furthermore, we require no more than quadratic (in the number of electrons) storage. The basic premise behind our...

We perform a quantitative analysis of the trap density of states (trap DOS) in PbS quantum dot field-effect transistors (QD-FETs), which utilize several polymer gate insulators with a wide range of dielectric constants. With increasing gate dielectric constant, we observe increasing trap DOS close to the lowest unoccupied molecular orbital (LUMO) of the QDs. In addition, this increase is also c...

Orbital inflammatory pseudotumor is a rare complication of systemic lupus erythematosus. It may present a challenge for differential diagnosis, especially in the context of treatment with hydroxychloroquine, although dosage and duration of the treatment may guide us. Although high antibody titers can be found, this is not specific.

purpose: to report a case of isolated eyelid pseudotumor. case report: a 40-year-old man presented with swelling and erythema of the right upper eyelid of 4 months duration. multiple topical and systemic antibiotics had been administrated without any response. incisional biopsy and evaluation of the lesion disclosed a diagnosis of eyelid pseudotumor. oral prednisolone was initiated and then tap...

An integrated device, which consists of a variable amplitude splitter and an orbital angular momentum (OAM) emitter, is proposed for the superposition of optical vortex beams. With fixed wavelength and power of incident beam, the OAM of the radiated optical superimposed vortex beam can be dynamically tuned. To verify the operating principle, the proposed device has been fabricated on the SOI su...

Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital produc...

The electronic structure of ultrasmall Au clusters on thin MgO/Ag(001) films has been analyzed by scanning tunneling spectroscopy and density functional theory. The clusters exhibit two-dimensional quantum well states, whose shapes resemble the eigenstates of a 2D electron gas confined in a parabolic potential. From the symmetry of the highest occupied (HOMO) and lowest unoccupied molecular orb...

Hemophilic pseudotumors are rare but dangerous complications of Hemophilia. We hereby report a 3-year-old boy with Hemophilia B, presenting with nasal pseudotumor, showing favorable response to radiotherapy after unsuccessful treatment with factor IX replacement therapy. The diagnosis and treatment of this rare condition is also reviewed.

Don't be square! A rare S(4) (2-) rectangle bridging two M(2)Cp(2)(mu(2)-CH(2))(2) (M=Rh, Ir) fragments is found to contain two "half-bonds" with S-S distances of 2.70 or 2.90 A. Computational studies explore the connection between these "half-bonds" and a Jahn-Teller distortion, as well as possible intermediates that form M(4)S(4) (2+) clusters having the S(4) (2-) rectangle rotated by 90 degr...

The effect of an exocyclic substituent on the ionization potential of primaquine, an important antimalarial drug, was investigated using density functional theory methods. It was found that an electron-donating group (EDG) makes the ionization potential decrease. In contrast, an electron-withdrawing group (EWG) makes the ionization potential increase. Among all the exocyclic positions, a substi...