Non-conformal coarse-grained potentials for water

Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized Stockmayer potentials as the starting points. They are fitted using the radial density function and the density of the atomistic SPC/E model by downhill simplex optimization. We compare the results with monatomic water (mW), ELBA, as well as with direct Iterative Boltzmann Inversion (IBI) of SPC/E. The results show that symmetrical potentials result in non-transferable models, that is, they need to be reparametrized for new state-points. This indicates that transferability may require more complex models. Furthermore, the results also show that the addition of a point dipole is not sufficient to make the potentials accurate and transferable to different temperatures (300 K-500 K) and pressures without an appropriate choice of properties as targets during model optimization

Self-consistent calculation of particle-hole diagrams on the Matsubara frequency: FLEX approximation

We implement the numerical method of summing Green function diagrams on the Matsubara frequency axis for the fluctuation exchange (FLEX) approximation. Our method has previously been applied to the attractive Hubbard model for low density. Here we apply our numerical algorithm to the Hubbard model close to half filling ($\rho = 0.40$), and for $T/t = 0.03$, in order to study the dynamics of one- and two-particle Green functions. For the values of the chosen parameters we see the formation of three branches which we associate with the a two-peak structure in the imaginary part of the self-energy. From the imaginary part of the self-energy we conclude that our system is a Fermi liquid (for the temperature investigated here), since Im$\Sigma(\vec{k},\omega) \approx w^2$ around the chemical potential. We have compared our fully self-consistent FLEX solutions with a lower order approximation where the internal Green functions are approximated by free Green functions. These two approches, i.e., the fully selfconsistent and the non-selfconsistent ones give different results for the parameters considered here. However, they have similar global results for small densities.Comment: seven pages, nine figures as ps files. Accepted in Int. J. Modern Phys. C (1997

Heat flow in the postquasistatic approximation

We apply the postquasistatic approximation to study the evolution of spherically symmetric fluid distributions undergoing dissipation in the form of radial heat flow. For a model which corresponds to an incompressible fluid departing from the static equilibrium, it is not possible to go far from the initial state after the emission of a small amount of energy. Initially collapsing distributions of matter are not permitted. Emission of energy can be considered as a mechanism to avoid the collapse. If the distribution collapses initially and emits one hundredth of the initial mass only the outermost layers evolve. For a model which corresponds to a highly compressed Fermi gas, only the outermost shell can evolve with a shorter hydrodynamic time scale.Comment: 5 pages, 5 figure

Frequency doubling of femtosecond pulses in walk-off compensated npp

Summary form only given. N-(4-nitrophenyl)-L-prolinol (NPP) is an organic molecular crystal developped by molecular engineering, that exhibits one of the highest phase-matchable second-order susceptibilities reported so far in the near-infrared spectral range (d/sub eff//spl ap/56 pm/V). However, the large spatial and temporal walk-off existing in NPP can limit severely the usefulness of the material away from the noncritical phase-matching (ncpm) wavelength and for shorter pulses. Here we show that subpicosecond pulses can be efficiently frequency-doubled and mixed in NPP with moderate pump intensities, by employing tilted pulse techniques. These techniques make use of the large Poynting vector walk-off exhibited by NPP crystals outside the ncpm. Such techniques are based on the diffraction of the input pump wave by a grating so that each spectral component is dispersed in a different direction, thus the resulting signal is a tilted pulse.Peer ReviewedPostprint (published version

Lasso Estimation of an Interval-Valued Multiple Regression Model

A multiple interval-valued linear regression model considering all the cross-relationships between the mids and spreads of the intervals has been introduced recently. A least-squares estimation of the regression parameters has been carried out by transforming a quadratic optimization problem with inequality constraints into a linear complementary problem and using Lemke's algorithm to solve it. Due to the irrelevance of certain cross-relationships, an alternative estimation process, the LASSO (Least Absolut Shrinkage and Selection Operator), is developed. A comparative study showing the differences between the proposed estimators is provided