The localization spread and polarizability of rings and periodic chains

The localization spread gives a criterion to decide between metallic and insulating behavior of a material. It is defined as the second moment cumulant of the many-body position operator, divided by the number of electrons. Different operators are used for systems treated with open or periodic boundary conditions. In particular, in the case of periodic systems, we use the complex position definition, which was already used in similar contexts for the treatment of both classical and quantum situations. In this study, we show that the localization spread evaluated on a finite ring system of radius R with open boundary conditions leads, in the large R limit, to the same formula derived by Resta and co-workers [C. Sgiarovello, M. Peressi, and R. Resta, Phys. Rev. B 64, 115202 (2001)] for 1D systems with periodic Born-von Kármán boundary conditions. A second formula, alternative to Resta’s, is also given based on the sum-over-state formalism, allowing for an interesting generalization to polarizability and other similar quantities

Full-Configuration-Interaction Study of the Metal-Insulator Transition in Model Systems: Li_N Linear Chains (N=2,4,6,8)

International audienceThe precursor of the metal-insulator transition is studied at ab initio level in linear chains of equally spaced lithium atoms. In particular, full configuration interaction calculations (up to 1×109 determinants) are performed, in order to take into account the different nature of the wave function at different internuclear distances. Several indicators of the Metal-Insulator transition (minimum of the energy gap, maximum of the localization tensor or of the polarizability) are considered and discussed. It is shown that the different indicators give concordant results, showing a rapid change in the nature of the wave function at an internuclear distance of about 7bohrs

Contrast-enhanced ultrasound features of adrenal lesions in dogs

Background: The contrast-enhanced ultrasound (CEUS) features of adrenallesions are poorly reported in veterinary literature. Methods: Qualitative and quantitative B-mode ultrasound and CEUS features of 186 benign (adenoma) and malignant (adenocarcinoma and pheochromocytoma)adrenal lesions were evaluated. Results: Adenocarcinomas (n = 72) and pheochromocytomas (n = 32) had mixed echogenicity with B-mode, and a non-homogeneous aspect with a diffusedor peripheral enhancement pattern, hypoperfused areas, intralesional microcirculation and non-homogeneous wash-out with CEUS. Adenomas (n = 82) had mixed echogenicity, isoechogenicity or hypoechogenicity with B-mode, and a homogeneous or non-homogeneous aspect with a diffused enhancement pattern, hypoperfused areas, intralesional microcirculation and homogeneous wash-out with CEUS. With CEUS, a non-homogeneous aspect and the presence of hypoperfused areas and intralesional microcirculation can be used to distinguish between malignant (adenocarcinoma and pheochromocytoma) and benign (adenoma) adrenal lesions. Limitations: Lesions were characterised only bymeans of cytology. Conclusions: CEUS examination is a valuable tool for distinction between benign and malignant adrenal lesions and can potentially differentiatepheochromocytomas fromadenocarcinomas and adenomas.However, cytology and histology are necessary to obtain the final diagnosis

Controlling the accuracy of the density matrix renormalization group method: The Dynamical Block State Selection approach

We have applied the momentum space version of the Density Matrix Renormalization Group method ($k$-DMRG) in quantum chemistry in order to study the accuracy of the algorithm in the new context. We have shown numerically that it is possible to determine the desired accuracy of the method in advance of the calculations by dynamically controlling the truncation error and the number of block states using a novel protocol which we dubbed Dynamical Block State Selection (DBSS). The relationship between the real error and truncation error has been studied as a function of the number of orbitals and the fraction of filled orbitals. We have calculated the ground state of the molecules CH$_2$, H$_2$O, and F$_2$ as well as the first excited state of CH$_2$. Our largest calculations were carried out with 57 orbitals, the largest number of block states was 1500--2000, and the largest dimensions of the Hilbert space of the superblock configuration was 800.000--1.200.000.Comment: 12 page

Actividades extracurriculares en el aprendizaje de una lengua extranjera

N\ufacleo (Revista de la Universidad Central de Venezuela), numero especial