Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals

First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied to the investigations of a systematic change of excitation spectra in $3d$ transition metals from Sc to Cu at finite temperatures. It is shown that the dynamical effects damp main peaks in the densities of states (DOS) obtained by the local density approximation to the density functional theory, reduce the band broadening due to thermal spin fluctuations, create the Mott-Hubbard type bands in the case of fcc Mn and fcc Fe, and create a small hump corresponding to the `6 eV' satellite in the case of Co, Ni, and Cu. Calculated DOS explain the X-ray photoelectron spectroscopy data as well as the bremsstrahlung isochromat spectroscopy data. Moreover, it is found that screening effects on the exchange energy parameters are significant for understanding the spectra in magnetic transition metals.Comment: To be published in Phys. Rev.

Extracting Structural Information of a Heteropolymer from Force-Extension Curves

We present a theory for the reverse analysis on the sequence information of a single H/P two-letter random hetero-polymer (RHP) from its force-extension(f-z) curves during quasi static stretching. Upon stretching of a self-assembled RHP, it undergoes several structural transitions. The typical elastic response of a hetero-polymeric globule is a set of overlapping saw-tooth patterns. With consideration of the height and the position of the overlapping saw-tooth shape, we analyze the possibility of extracting the binding energies of the internal domains and the corresponding block sizes of the contributing conformations.Comment: 5 figures 7 page

Mechanical response of random heteropolymers

We present an analytical theory for heteropolymer deformation, as exemplified experimentally by stretching of single protein molecules. Using a mean-field replica theory, we determine phase diagrams for stress-induced unfolding of typical random sequences. This transition is sharp in the limit of infinitely long chain molecules. But for chain lengths relevant to biological macromolecules, partially unfolded conformations prevail over an intermediate range of stress. These necklace-like structures, comprised of alternating compact and extended subunits, are stabilized by quenched variations in the composition of finite chain segments. The most stable arrangements of these subunits are largely determined by preferential extension of segments rich in solvophilic monomers. This predicted significance of necklace structures explains recent observations in protein stretching experiments. We examine the statistical features of select sequences that give rise to mechanical strength and may thus have guided the evolution of proteins that carry out mechanical functions in living cells.Comment: 10 pages, 6 figure

Field theoretical representation of the Hohenberg-Kohn free energy for fluids

To go beyond Gaussian approximation to the Hohenberg-Kohn free energy playing the key role in the density functional theory (DFT), the density functional \textit{integral} representation would be relevant, because field theoretical approach to perturbative calculations becomes available. Then the present letter first derives the associated Hamiltonian of density functional, explicitly including logarithmic entropy term, from the grand partition function expressed by configurational integrals. Moreover, two things are done so that the efficiency of the obtained form may be revealed: to demonstrate that this representation facilitates the field theoretical treatment of the perturbative calculation, and further to compare our perturbative formulation with that of the DFT.Comment: 5 pages, revtex, modified on 13 April 2000 [see eqs. (3), (6), and (13)

Reversible stretching of homopolymers and random heteropolymers

We have analyzed the equilibrium response of chain molecules to stretching. For a homogeneous sequence of monomers, the induced transition from compact globule to extended coil below the $\theta$-temperature is predicted to be sharp. For random sequences, however, the transition may be smoothed by a prevalence of necklace-like structures, in which globular regions and coil regions coexist in a single chain. As we show in the context of a random copolymer, preferential solvation of one monomer type lends stability to such structures. The range of stretching forces over which necklaces are stable is sensitive to chain length as well as sequence statistics.Comment: 14 pages, 4 figure

The field theoretic derivation of the contact value theorem in planar geometries and its modification by the Casimir effect

The contact value theorem for Coulomb gases in planar or film-like geometries is derived using a Hamiltonian field theoretic representation of the system. The case where the film is enclosed by a material of different dielectric constant to that of the film is shown to contain an additional Casimir-like term which is generated by fluctuations of the electric potential about its mean-field value.Comment: Link between Sine-Gordon and Coulomb gas pressures via subtraction of self interaction terms included. Discussion of results within Debye-Huckel approximation included. Added reference

The osmotic pressure of charged colloidal suspensions: A unified approach to linearized Poisson-Boltzmann theory

We study theoretically the osmotic pressure of a suspension of charged objects (e.g., colloids, polyelectrolytes, clay platelets, etc.) dialyzed against an electrolyte solution using the cell model and linear Poisson-Boltzmann (PB) theory. From the volume derivative of the grand potential functional of linear theory we obtain two novel expressions for the osmotic pressure in terms of the potential- or ion-profiles, neither of which coincides with the expression known from nonlinear PB theory, namely, the density of microions at the cell boundary. We show that the range of validity of linearization depends strongly on the linearization point and proof that expansion about the selfconsistently determined average potential is optimal in several respects. For instance, screening inside the suspension is automatically described by the actual ionic strength, resulting in the correct asymptotics at high colloid concentration. Together with the analytical solution of the linear PB equation for cell models of arbitrary dimension and electrolyte composition explicit and very general formulas for the osmotic pressure ensue. A comparison with nonlinear PB theory is provided. Our analysis also shows that whether or not linear theory predicts a phase separation depends crucially on the precise definition of the pressure, showing that an improper choice could predict an artificial phase separation in systems as important as DNA in physiological salt solution.Comment: 16 pages, 5 figures, REVTeX4 styl

Susceptibility or resilience? Prenatal stress predisposes male rats to social subordination, but facilitates adaptation to subordinate status

Mood disorders such as major depressive disorder (MDD) affect a significant proportion of the population. Although progress has been made in the development of therapeutics, a large number of individuals do not attain full remission of symptoms and adverse side effects affect treatment compliance for some. In order to develop new therapies, there is a push for new models that better reflect the multiple risk factors that likely contribute to the development of depressive illness. We hypothesized that early life stress would exacerbate the depressive-like phenotype that we have previously observed in socially subordinate (SUB) adult male rats in the visible burrow system (VBS), a semi-natural, ethologically relevant environment in which males in a colony form a dominance hierarchy. Dams were exposed to chronic variable stress (CVS) during the last week of gestation, resulting in a robust and non-habituating glucocorticoid response that did not alter maternal food intake, body weight or litter size and weight. As adults, one prenatal CVS (PCVS) and one non-stressed (NS) male were housed in the VBS with adult females. Although there were no overt differences between PCVS and NS male offspring prior to VBS housing, a greater percentage of PCVS males became SUB. However, the depressive-like phenotype of SUB males was not exacerbated in PCVS males; rather, they appeared to better cope with SUB status than NS SUB males. They had lower basal plasma corticosterone than NS SUB males at the end of VBS housing. In situ hybridization for CRH in the PVN and CeA did not reveal any prenatal treatment or status effects, while NPY expression was higher within the MeA of dominant and subordinate males exposed to the VBS in comparison with controls, but with no effect of prenatal treatment. These data suggest that prenatal chronic variable stress may confer resilience to offspring when exposed to social stress in adulthood

Hydration interactions: aqueous solvent effects in electric double layers

A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is used to study solvent effects in a planar electric double layer. The counter-ion density is found to increase near the charged surface, as compared with the Poisson-Boltzmann theory, and to decrease at larger distances. The ion density profile is studied analytically in the case where the ion distribution near the plate is dominated only by counter-ions. Further away from the plate the density distribution can be described using a Poisson-Boltzmann theory with an effective surface charge that is smaller than the actual one.Comment: 11 Figures in 13 files + LaTex file. 20 pages. Accepted to Phys. Rev. E. Corrected typos and reference

The Critical Behaviour of the Spin-3/2 Blume-Capel Model in Two Dimensions

The phase diagram of the spin-3/2 Blume-Capel model in two dimensions is explored by conventional finite-size scaling, conformal invariance and Monte Carlo simulations. The model in its $\tau$-continuum Hamiltonian version is also considered and compared with others spin-3/2 quantum chains. Our results indicate that differently from the standard spin-1 Blume-Capel model there is no multicritical point along the order-disorder transition line. This is in qualitative agreement with mean field prediction but in disagreement with previous approximate renormalization group calculations. We also presented new results for the spin-1 Blume-Capel model.Comment: latex 18 pages, 4 figure