Real-Space Adaptive-Coordinate Electronic Structure Calculations

We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in generalized curvilinear coordinates and solved self-consistently by means of an iterative approach. The Poisson equation is solved in real space using the Multigrid algorithm. We implemented the method on a massively parallel computer, and applied it to the calculation of the equilibrium geometry and harmonic vibrational frequencies of the CO_2, CO, N_2 and F_2 molecules, yielding excellent agreement with the results of accurate quantum chemistry and Local Density Functional calculations.Comment: 4 pages, uuencoded PostScript fil

A Finite-field Approach for GWGW Calculations Beyond the Random Phase Approximation

We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional calculations performed with hybrid functionals. We present results for the electronic properties of molecules and solids and we discuss a general scheme to overcome slow convergence of quasiparticle energies obtained from $G_0W_0\Gamma_0$ calculations, as a function of the basis set used to represent the dielectric matrix

A first principles simulation of rigid water

We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation. Throughout our calculations, water molecules were maintained at a fixed intramolecular geometry corresponding to the average structure obtained in fully unconstrained simulations. This allows us to use larger time steps than those adopted in ordinary CP simulations of water, and thus to access longer time scales. In the absence of chemical reactions or dissociation effects, these calculations open the way to ab initio simulations of aqueous solutions that require timescales substantially longer than presently feasible (e.g. simulations of hydrophobic solvation). Our results show that structural properties and diffusion coefficients obtained with a rigid model are in better agreement with experiment than those determined with fully flexible simulations. Possible reasons responsible for this improved agreement are discussed

Ab initio investigation of the melting line of nitrogen at high pressure

Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram and in particular of the melting line, are largely open problems. Two independent experiments have reported the presence of a maximum in the nitrogen melting curve, below 90 GPa, however the position and the interpretation of the origin of such maximum differ. By means of ab initio molecular dynamics simulations based on density functional theory and thermodynamic integration techniques, we have determined the phase diagram of nitrogen in the range between 20 and 100 GPa. We find a maximum in the melting line, related to a transformation in the liquid, from molecular N_2 to polymeric nitrogen accompanied by an insulator-to-metal transition

Bound states and extended states around a single vortex in the d-wave superconductors

Making use of the Bogoliubov-de Gennes equation for the d-wave superconductors, we investigate the quasi-particle spectrum around a single vortex. Taking $p_F\xi=10$, we found that there are bound states which are localized around the vortex core, and extended states which are rather uniform, for $|E|<\Delta$ where $E$ is the quasi-particle energy and $\Delta$ is the asymptotic value of the order parameter for away from the vortex.Comment: 4 pages, 6 figure

Things that Believe: Talismans, Amulets, Dolls, and How to Get Rid of Them

This article looks at religious and semi-religious paraphernalia in everyday life from the perspective of disposal. Recent research in religious studies and anthropology has focused on the ways in which beliefs are performed through religious objects. But what happens to the object that is not performed? What notions of materiality do they bring into play? By using the notion of migawari (body substitution) and ethnographic vignettes, I argue that talismans and amulets become “believing substitutes” that allow for an externalization of belief altogether. They become problematic again at the point of disposal. In particular, in the case of dolls, where body substitution acquires a literal sense, questions of the relationship between dolls and their owners, and of their value and inalienability, add to the dolls’ ambiguity. Memorial rites for dolls instill a sense of closure for participants by appealing to orthopraxy rather than by addressing beliefs concerning dolls

Mott transition in anharmonic confinement

Two effects are identified that affect the visibility of the Mott transition in an atomic gas in an optical lattice confined in a power-law potential. The transition can be made more pronounced by increasing the power law, but at the same time, experimental uncertainty in the number of particles will induce corresponding fluctuations in the measured condensate fraction. Calculations in two dimensions indicate that a potential slightly more flat-bottomed than a quadratic one is to be preferred for a wide range of particle number fluctuation size.Comment: 4 pages, 4 figure

Electronic structure of multiquantum giant vortex states in mesoscopic superconducting disks

We report self-consistent calculations of the microscopic electronic structure of the so-called giant vortex states. These novel multiquantum vortex states, detected by recent magnetization measurements on submicron disks, are qualitatively different from the Abrikosov vortices in the bulk. We find that, in addition to multiple branches of bound states in the core region, the local tunneling density of states exhibits Tomasch oscillations due to the single-particle interference arising from quantum confinement. These features should be directly observable by scanning tunneling spectroscopy.Comment: 5 pages, 4 figure