An \emph{ab initio} method for locating characteristic potential energy minima of liquids

It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf 56}, 4179 (1997)]. For a monatomic system, analysis of the potential surface is facilitated by the random and symmetric classification of potential energy valleys. Since the random valleys are numerically dominant and uniform in their macroscopic potential properties, only a few quenches are necessary to establish these properties. Here we describe an efficient technique for doing this. Quenches are done from easily generated "stochastic" configurations, in which the nuclei are distributed uniformly within a constraint limiting the closeness of approach. For metallic Na with atomic pair potential interactions, it is shown that quenches from stochastic configurations and quenches from equilibrium liquid Molecular Dynamics (MD) configurations produce statistically identical distributions of the structural potential energy. Again for metallic Na, it is shown that DFT quenches from stochastic configurations provide the parameters which calibrate the Hamiltonian. A statistical mechanical analysis shows how the underlying potential properties can be extracted from the distributions found in quenches from stochastic configurations

Computing Inferences for Large-Scale Continuous-Time Markov Chains by Combining Lumping with Imprecision

If the state space of a homogeneous continuous-time Markov chain is too large, making inferences - here limited to determining marginal or limit expectations - becomes computationally infeasible. Fortunately, the state space of such a chain is usually too detailed for the inferences we are interested in, in the sense that a less detailed - smaller - state space suffices to unambiguously formalise the inference. However, in general this so-called lumped state space inhibits computing exact inferences because the corresponding dynamics are unknown and/or intractable to obtain. We address this issue by considering an imprecise continuous-time Markov chain. In this way, we are able to provide guaranteed lower and upper bounds for the inferences of interest, without suffering from the curse of dimensionality.Comment: 9th International Conference on Soft Methods in Probability and Statistics (SMPS 2018

The connexin43 mimetic peptide Gap19 inhibits hemichannels without altering gap junctional communication in astrocytes

In the brain, astrocytes represent the cellular population that expresses the highest amount of connexins (Cxs). This family of membrane proteins is the molecular constituent of gap junction channels and hemichannels that provide pathways for direct cytoplasm-to-cytoplasm and inside-out exchange, respectively. Both types of Cx channels are permeable to ions and small signaling molecules allowing astrocytes to establish dynamic interactions with neurons. So far, most pharmacological approaches currently available do not distinguish between these two channel functions, stressing the need to develop new specific molecular tools. In astrocytes two major Cxs are expressed, Cx43 and Cx30, and there is now evidence indicating that at least Cx43 operates as a gap junction channel as well as a hemichannel in these cells. Based on studies in primary cultures as well as in acute hippocampal slices, we report here that Gap 19, a nonapeptide derived from the cytoplasmic loop of Cx43, inhibits astroglial Cx43 hemichannels in a dose-dependent manner, without affecting gap junction channels. This peptide, which not only selectively inhibits hemichannels but is also specific for Cx43, can be delivered in vivo in mice as TAT-Gap19, and displays penetration into the brain parenchyma. As a result, Gap 19 combined with other tools opens up new avenues to decipher the role of Cx43 hemichannels in interactions between astrocytes and neurons in physiological as well as pathological situations

Observations of [C II] 158 micron Line and Far-infrared Continuum Emission toward the High-latitude Molecular Clouds in Ursa Major

We report the results of a rocket-borne observation of [C II] 158\micron line and far-infrared continuum emission at 152.5\micron toward the high latitude molecular clouds in Ursa Major. We also present the results of a follow-up observation of the millimeter ^{12}CO J=1-0 line over a selected region observed by the rocket-borne experiment. We have discovered three small CO cloudlets from the follow-up ^{12}CO observations. We show that these molecular cloudlets, as well as the MBM clouds(MBM 27/28/29/30), are not gravitationally bound. Magnetic pressure and turbulent pressure dominate the dynamic balance of the clouds. After removing the HI-correlated and background contributions, we find that the [C II] emission peak is displaced from the 152.5\micron and CO peaks, while the 152.5\micron continuum emission is spatially correlated with the CO emission. We interpret this behavior by attributing the origin of [C II] emission to the photodissociation regions around the molecular clouds illuminated by the local UV radiation field. We also find that the ratio of the molecular hydrogen column density to velocity-integrated CO intensity is 1.19+-0.29x10^{20} cm^{-2} (K kms^{-1})^{-1} from the FIR continuum and the CO data. The average [C II] /FIR intensity ratio over the MBM clouds is 0.0071, which is close to the all sky average of 0.0082 reported by the FIRAS on the COBE satellite. The average [C II]/CO ratio over the same regions is 420, which is significantly lower than that of molecular clouds in the Galactic plane.Comment: 15 pages, LaTeX (aaspp4.sty) + 2 tables(apjpt4.sty) + 6 postscript figures; accepted for publication in the Astrophysical Journal; Astrophys. J. in press (Vol. 490, December 1, 1997 issue

Spontaneous symmetry breaking on the lattice generated by Yukawa interaction

We study by numerical simulation a lattice Yukawa model with naive fermions at intermediate values of the Yukawa coupling $y$ when the nearest neighbour coupling \kp of the scalar field $\Phi$ is very weakly ferromagnetic (\kp \approx 0) or even antiferromagnetic ($\kappa < 0$) and the nonvanishing value of \vev is generated by the Yukawa interaction. The renormalized Yukawa coupling $y_R$ achieves here its maximal value and this $y$-region is thus of particular importance for lattice investigations of strong Yukawa interaction. However, here the scalar field propagators have a very complex structure caused by fermion loop corrections and by the proximity of phases with antiferromagnetic properties. We develop methods for analyzing these propagators and for extracting the physical observables. We find that going into the negative \kp region, the scalar field renormalization constant becomes small and $y_R$ does not seem to exceed the unitarity bound, making the existence of a nontrivial fixed point in the investigated Yukawa model quite unlikely.Comment: 22 pages plus 13 figure

Strongly coupled U(1) lattice gauge theory as a microscopic model of Yukawa theory

Dynamical chiral symmetry breaking in a strongly coupled U(1) lattice gauge model with charged fermions and scalar is investigated by numerical simulation. Several composite neutral states are observed, in particular a massive fermion. In the vicinity of the tricritical point of this model we study the effective Yukawa coupling between this fermion and the Goldstone boson. The perturbative triviality bound of Yukawa models is nearly saturated. The theory is quite similar to strongly coupled Yukawa models for sufficiently large coupling except the occurrence of an additional state -- a gauge ball of mass about half the mass of the fermion.Comment: 4 page

Liquid state properties from first principles DFT calculations: Static properties

In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data. The calculations are done for the crystal at T = 0 and T_m, and for the liquid at T_m. The key theoretical quantities for crystal and liquid are the structural potential and the dynamical matrix, both as function of volume. The theoretical equations are presented, as well as details of the DFT computations. The properties compared with experiment are the equilibrium volume, the isothermal bulk modulus, the internal energy and the entropy. The agreement of theory with experiment is uniformly good. Our primary conclusion is that the application of DFT to V-T theory is feasible, and the resulting liquid calculations achieve the same level of accuracy as does ab initio lattice dynamics for crystals. Moreover, given the well established reliability of DFT, the present results provide a significant confirmation of V-T theory itself.Comment: 9 pages, 3 figures, 5 tables, edited to more closely match published versio

Connie Myers v. Albertsons, Inc. : Brief of Appellee

Appeal of the Judgment of Michael Glasmann Based upon a Jury Verdict Second Judicial District Court Weber County, State of Uta