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

Mixed-State Quasiparticle Spectrum for d-wave Superconductors

Controversy concerning the pairing symmetry of high-$T_c$ materials has motivated an interest in those measurable properties of superconductors for which qualitative differences exist between the s-wave and d-wave cases. We report on a comparison between the microscopic electronic properties of d-wave and s-wave superconductors in the mixed state. Our study is based on self-consistent numerical solutions of the mean-field Bogoliubov-de Gennes equations for phenomenological BCS models which have s-wave and d-wave condensates in the absence of a magnetic field. We discuss differences between the s-wave and the d-wave local density-of-states, both near and away from vortex cores. Experimental implications for both scanning-tunneling-microscopy measurements and specific heat measurements are discussed.Comment: 10 pages, REVTEX3.0, 3 figures available upon reques

Competing Phases, Strong Electron-Phonon Interaction and Superconductivity in Elemental Calcium under High Pressure

The observed "simple cubic" (sc) phase of elemental Ca at room temperature in the 32-109 GPa range is, from linear response calculations, dynamically unstable. By comparing first principle calculations of the enthalpy for five sc-related (non-close-packed) structures, we find that all five structures compete energetically at room temperature in the 40-90 GPa range, and three do so in the 100-130 GPa range. Some competing structures below 90 GPa are dynamically stable, i.e., no imaginary frequency, suggesting that these sc-derived short-range-order local structures exist locally and can account for the observed (average) "sc" diffraction pattern. In the dynamically stable phases below 90 GPa, some low frequency phonon modes are present, contributing to strong electron-phonon (EP) coupling as well as arising from the strong coupling. Linear response calculations for two of the structures over 120 GPa lead to critical temperatures in the 20-25 K range as is observed, and do so without unusually soft modes.Comment: 8 pages, 6 figures, 1 table, accepted for publication in Phys. Rev.

Fission yeast SWI/SNF and RSC complexes show compositional and functional differences from budding yeast.

SWI/SNF chromatin-remodeling complexes have crucial roles in transcription and other chromatin-related processes. The analysis of the two members of this class in Saccharomyces cerevisiae, SWI/SNF and RSC, has heavily contributed to our understanding of these complexes. To understand the in vivo functions of SWI/SNF and RSC in an evolutionarily distant organism, we have characterized these complexes in Schizosaccharomyces pombe. Although core components are conserved between the two yeasts, the compositions of S. pombe SWI/SNF and RSC differ from their S. cerevisiae counterparts and in some ways are more similar to metazoan complexes. Furthermore, several of the conserved proteins, including actin-like proteins, are markedly different between the two yeasts with respect to their requirement for viability. Finally, phenotypic and microarray analyses identified widespread requirements for SWI/SNF and RSC on transcription including strong evidence that SWI/SNF directly represses iron-transport genes

Star-shaped Local Density of States around Vortices in a Type II Superconductor

The electronic structure of vortices in a type II superconductor is analyzed within the quasi-classical Eilenberger framework. The possible origin of a sixfold ``star'' shape of the local density of states, observed by scanning tunneling microscope experiments on NbSe$_2$, is examined in the light of the three effects; the anisotropic pairing, the vortex lattice, and the anisotropic density of states at the Fermi surface. Outstanding features of split parallel rays of this star are well explained in terms of an anisotropic $s$-wave pairing. This reveals a rich internal electronic structure associated with a vortex core.Comment: 4 pages, REVTeX, 3 figures available upon reques

SO(5) theory of insulating vortex cores in high-TcT_c materials

We study the fermionic states of the antiferromagnetically ordered vortex cores predicted to exist in the superconducting phase of the newly proposed SO(5) model of strongly correlated electrons. Our model calculation gives a natural explanation of the recent STM measurements on BSCCO, which in surprising contrast to YBCO revealed completely insulating vortex cores.Comment: 4 pages, 1 figur

Local density of states in the vortex lattice in a type II superconductor

Local density of states (LDOS) in the triangular vortex lattice is investigated based on the quasi-classical Eilenberger theory. We consider the case of an isotropic s-wave superconductor with the material parameter appropriate to NbSe_2. At a weak magnetic field, the spatial variation of the LDOS shows cylindrical structure around a vortex core. On the other hand, at a high field where the core regions substantially overlap each other, the LDOS is sixfold star-shaped structure due to the vortex lattice effect. The orientation of the star coincides with the experimental data of the scanning tunneling microscopy. That is, the ray of the star extends toward the nearest-neighbor (next nearest-neighbor) vortex direction at higher (lower) energy.Comment: 10 pages, RevTex, 32 figure

A Self-Consistent Microscopic Theory of Surface Superconductivity

The electronic structure of the superconducting surface sheath in a type-II superconductor in magnetic fields $H_{c2}<H<H_{c3}$ is calculated self-consistently using the Bogoliubov-de Gennes equations. We find that the pair potential $\Delta(x)$ exhibits pronounced Friedel oscillations near the surface, in marked contrast with the results of Ginzburg-Landau theory. The role of magnetic edge states is emphasized. The local density of states near the surface shows a significant depletion near the Fermi energy due to the development of local superconducting order. We suggest that this structure could be unveiled by scanning-tunneling microscopy studies performed near the edge of a superconducting sample.Comment: 12 pages, Revtex 3.0, 3 postscript figures appende

Quasiparticle States at a d-Wave Vortex Core in High-Tc Superconductors: Induction of Local Spin Density Wave Order

The local density of states (LDOS) at one of the vortex lattice cores in a high Tc superconductor is studied by using a self-consistent mean field theory including interactions for both antiferromagnetism (AF) and d-wave superconductivity (DSC). The parameters are chosen in such a way that in an optimally doped sample the AF order is completely suppressed while DSC prevails. In the mixed state, we show that the local AF-like SDW order appears near the vortex core and acts as an effective local magnetic field on the quasiparticles. As a result, the LDOS at the core exhibits a double-peak structure near the Fermi level that is in good agreement with the STM observations on YBCO and BSCCO. The presence of local AF order near the votex core is also consistent with the recent neutron scattering experiment on LSCO.Comment: 4 pages, 2 ps figure

Mercury in Our Environment

A project was initiated July 1, 1971, involving the Station Biochemistry and Animal Science departments, to study mercury from the standpoint of (1) methods for mercury determination in natural materials, (2) a survey of the occurrence of mercury in nature in South Dakota and (3) the toxicity of different chemical forms of mercury especially with respect to animal reproduction and teratogenic effects