Search results for " function"
showing 10 items of 9395 documents
Reconstructing wells from high density regions extracted from super-resolution single particle trajectories
2019
AbstractLarge amount of super-resolution single particle trajectories has revealed that the cellular environment is enriched in heterogenous regions of high density, which remain unexplained. The biophysical properties of these regions are characterized by a drift and their extension (a basin of attraction) that can be estimated from an ensemble of trajectories. We develop here two statistical methods to recover the dynamics and local potential wells (field of force and boundary) using as a model a truncated Ornstein-Ulhenbeck process. The first method uses the empirical distribution of points, which differs inside and outside the potential well, while the second focuses on recovering the d…
Constraining the surface properties of effective Skyrme interactions
2016
The purpose of this study is threefold: first, to identify a scheme for the determination of the surface energy coefficient a_surf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze the correlation between values for a_surf and the characteristic energies of the fission barrier of Pu240; and third, to lay out a procedure how the deformation properties of the Skyrme energy density functional (EDF) can be constrained during the parameter fit. There are several frequently used possibilities to define and calculate the surface energy coefficient a_surf of effective interactions. The most direct access is provided by the model system of se…
Symmetry of minimizers with a level surface parallel to the boundary
2015
We consider the functional $$I_\Omega(v) = \int_\Omega [f(|Dv|) - v] dx,$$ where $\Omega$ is a bounded domain and $f$ is a convex function. Under general assumptions on $f$, G. Crasta [Cr1] has shown that if $I_\Omega$ admits a minimizer in $W_0^{1,1}(\Omega)$ depending only on the distance from the boundary of $\Omega$, then $\Omega$ must be a ball. With some restrictions on $f$, we prove that spherical symmetry can be obtained only by assuming that the minimizer has one level surface parallel to the boundary (i.e. it has only a level surface in common with the distance). We then discuss how these results extend to more general settings, in particular to functionals that are not differenti…
On the Neron-Severi group of surfaces with many lines
2008
For a binary quartic form $\phi$ without multiple factors, we classify the quartic K3 surfaces $\phi(x,y)=\phi(z,t)$ whose Neron-Severi group is (rationally) generated by lines. For generic binary forms $\phi$, $\psi$ of prime degree without multiple factors, we prove that the Neron-Severi group of the surface $\phi(x,y)=\psi(z,t)$ is rationally generated by lines.
Static and dynamical properties of a supercooled liquid confined in a pore
2000
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the static properties of the liquid are not affected by the confinement, while the dynamics changes dramatically. By investigating the time and temperature dependence of the intermediate scattering function we show that the dynamics of the particles close to the center of the tube is similar to the one in the bulk, whereas the characteristic relaxation time tau_q(T,rho) of the intermediate scattering function at wavevector q and distance rho from the axis of the p…
Boolean operations with implicit and parametric representation of primitives using R-functions
2005
We present a new and efficient algorithm to accurately polygonize an implicit surface generated by multiple Boolean operations with globally deformed primitives. Our algorithm is special in the sense that it can be applied to objects with both an implicit and a parametric representation, such as superquadrics, supershapes, and Dupin cyclides. The input is a constructive solid geometry tree (CSG tree) that contains the Boolean operations, the parameters of the primitives, and the global deformations. At each node of the CSG tree, the implicit formulations of the subtrees are used to quickly determine the parts to be transmitted to the parent node, while the primitives' parametric definition …
Effect of H Adsorption on the Magnetic Properties of an Fe Island on a W(110) Surface
2019
<p>Low-dimensional materials, such as ultrathin films, nanoislands and wires, are actively being researched due to their interesting magnetic properties and possible technological applications for example in high density data storage. Results of calculations of an Fe nanoisland on a W(110) support are presented here with particular focus on the effect of hydrogen adsorption on its magnetic properties. This is an important consideration since hydrogen is present even under ultra-high vacuum conditions. The calculations are based on density functional theory within the generalized gradient approximation. The adsorption of H atoms is found to strongly decrease the magnetic moment of the …
A surface hopping algorithm for nonadiabatic minimum energy path calculations
2015
The article introduces a robust algorithm for the computation of minimum energy paths transiting along regions of near-to or degeneracy of adiabatic states. The method facilitates studies of excited state reactivity involving weakly avoided crossings and conical intersections. Based on the analysis of the change in the multiconfigurational wave function the algorithm takes the decision whether the optimization should continue following the same electronic state or switch to a different state. This algorithm helps to overcome convergence difficulties near degeneracies. The implementation in the MOLCAS quantum chemistry package is discussed. To demonstrate the utility of the proposed procedur…
The electronic and atomic structure of SrTiO3, BaTiO3, and PbTiO3(001) surfaces: Ab initio DFT/HF hybrid calculations
2005
In our first-principles study, the electronic properties of the (001) surfaces of three key perovskite crystals, namely SrTiO"3 (STO), BaTiO"3 (BTO), and PbTiO"3 (PTO), have been calculated by means of the density functional theory (DFT) using the exchange-correlation functional containing ''hybrid'' of the non-local Hartree-Fock (HF) exchange, DFT exchange, and Generalized Gradient Approximation (GGA) correlation functionals, commonly known as B3PW. Such a technique allows us to get the optical bulk band gap very close to experiment unlike previous calculations of perovskites. Special attention is paid to careful calculations of the surface rumpling and change of the distances between thre…
α-d-Glucopyranose Adsorption on a Pd30 Cluster Supported on Boron Nitride Nanotube
2016
Boron nitride nanotube (BNNT) as an innovative support for carbohydrate transformation processes was evaluated, using density functional theory. The α-d-glucopyranose adsorption on a Pd30 cluster, supported on BNNT, was used to check both the local activity of topologically different metallic sites and the effects of the proximity of the BNNT surface to the same metallic sites. Detailed geometrical and electronic analyses performed on Pd30/BNNT and α-d-glucopyranose/Pd30/BNNT systems were discussed. It was observed that the deposition of the Pd30 cluster onto the BNNT support gives rise to an electronic rearrangement, determining a charge transfer from the support to the adsorbed metal clus…