Optical diffraction of focused spots and subwavelength structures

We have developed a numerical diffraction tool for cases in which the incident field is a focused spot and the diffracting structure is a single structure or an aperiodic surface. Our approach uses the integral formulation to solve Maxwell’s equations and is different from previously published methods in its choice of basis function. We compared numerical results with experimental measurements of the far-field intensity for a focused spot incident on an aluminum grating, and the comparison was favorable. Finally, we predict the diffraction behavior of the proposed digital video disk format for the next generation of optical disk. Our analysis shows that the reflected signal for this format has a strong dependence on the polarization of the incident light

Polarization quadrature measurement of subwavelength diffracting structures

The amplitude and the phase of the diffracted far field depends on polarization when the diffracting structure is comparable to or less than the wavelength. When the far-field amplitude and the phase of one polarization with respect to the orthogonal polarization is measured, small changes in the structure can be measured. To make the far-field polarization measurements, we design a detector that measures the relative polarization amplitude and the phase in quadrature. We predict numerically and verify experimentally the polarization amplitude and the phase for an optical disc and a set of gratings with varying depth. Our results show that this measurement technique is sensitive to small variations in the diffracting structure and that it can be useful in applications such as critical dimension and overlay metrology in microelectronics fabrication

Plane wave/pseudopotential implementation of excited state gradients in density functional linear response theory: a new route via implicit differentiation

This work presents the formalism and implementation of excited state nuclear forces within density functional linear response theory (TDDFT) using a plane wave basis set. An implicit differentiation technique is developed for computing nonadiabatic coupling between Kohn-Sham molecular orbital wavefunctions as well as gradients of orbital energies which are then used to calculate excited state nuclear forces. The algorithm has been implemented in a plane wave/pseudopotential code taking into account only a reduced active subspace of molecular orbitals. It is demonstrated for the H$_2$ and N$_2$ molecules that the analytical gradients rapidly converge to the exact forces when the active subspace of molecular orbitals approaches completeness

Fixed-parameter tractability of multicut parameterized by the size of the cutset

Given an undirected graph $G$, a collection $\{(s_1,t_1),..., (s_k,t_k)\}$ of pairs of vertices, and an integer $p$, the Edge Multicut problem ask if there is a set $S$ of at most $p$ edges such that the removal of $S$ disconnects every $s_i$ from the corresponding $t_i$. Vertex Multicut is the analogous problem where $S$ is a set of at most $p$ vertices. Our main result is that both problems can be solved in time $2^{O(p^3)}... n^{O(1)}$, i.e., fixed-parameter tractable parameterized by the size $p$ of the cutset in the solution. By contrast, it is unlikely that an algorithm with running time of the form $f(p)... n^{O(1)}$ exists for the directed version of the problem, as we show it to be W[1]-hard parameterized by the size of the cutset

Paradigms for Parameterized Enumeration

The aim of the paper is to examine the computational complexity and algorithmics of enumeration, the task to output all solutions of a given problem, from the point of view of parameterized complexity. First we define formally different notions of efficient enumeration in the context of parameterized complexity. Second we show how different algorithmic paradigms can be used in order to get parameter-efficient enumeration algorithms in a number of examples. These paradigms use well-known principles from the design of parameterized decision as well as enumeration techniques, like for instance kernelization and self-reducibility. The concept of kernelization, in particular, leads to a characterization of fixed-parameter tractable enumeration problems.Comment: Accepted for MFCS 2013; long version of the pape

Comparison of Josephson vortex flow transistors with different gate line configurations

We performed numerical simulations and experiments on Josephson vortex flow transistors based on parallel arrays of YBa2Cu3O(7-x) grain boundary junctions with a cross gate-line allowing to operate the same devices in two different modes named Josephson fluxon transistor (JFT) and Josephson fluxon-antifluxon transistor (JFAT). The simulations yield a general expression for the current gain vs. number of junctions and normalized loop inductance and predict higher current gain for the JFAT. The experiments are in good agreement with simulations and show improved coupling between gate line and junctions for the JFAT as compared to the JFT.Comment: 3 pages, 6 figures, accept. for publication in Appl. Phys. Let

Quantum Fluctuations Driven Orientational Disordering: A Finite-Size Scaling Study

The orientational ordering transition is investigated in the quantum generalization of the anisotropic-planar-rotor model in the low temperature regime. The phase diagram of the model is first analyzed within the mean-field approximation. This predicts at $T=0$ a phase transition from the ordered to the disordered state when the strength of quantum fluctuations, characterized by the rotational constant $\Theta$, exceeds a critical value $\Theta_{\rm c}^{MF}$. As a function of temperature, mean-field theory predicts a range of values of $\Theta$ where the system develops long-range order upon cooling, but enters again into a disordered state at sufficiently low temperatures (reentrance). The model is further studied by means of path integral Monte Carlo simulations in combination with finite-size scaling techniques, concentrating on the region of parameter space where reentrance is predicted to occur. The phase diagram determined from the simulations does not seem to exhibit reentrant behavior; at intermediate temperatures a pronounced increase of short-range order is observed rather than a genuine long-range order.Comment: 27 pages, 8 figures, RevTe

Hydrogen Absorption Properties of Metal-Ethylene Complexes

Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt % hydrogen for n=1 and 2, respectively. Here we extend this study to include a large number of other metals and different isomeric structures. We obtained interesting results for light metals such as Li. The ethylene molecule is able to complex with two Li atoms with a binding energy of 0.7 eV/Li which then binds up to two H2 molecules per Li with a binding energy of 0.24 eV/H2 and absorption capacity of 16 wt %, a record high value reported so far. The stability of the proposed metal-ethylene complexes was tested by extensive calculations such as normal-mode analysis, finite temperature first-principles molecular dynamics (MD) simulations, and reaction path calculations. The phonon and MD simulations indicate that the proposed structures are stable up to 500 K. The reaction path calculations indicate about 1 eV activation barrier for the TM2-ethylene complex to transform into a possible lower energy configuration where the ethylene molecule is dissociated. Importantly, no matter which isometric configuration the TM2-ethylene complex possesses, the TM atoms are able to bind multiple hydrogen molecules with suitable binding energy for room temperature storage. These results suggest that co-deposition of ethylene with a suitable precursor of TM or Li into nanopores of light-weight host materials may be a very promising route to discovering new materials with high-capacity hydrogen absorption properties

Melting of icosahedral gold nanoclusters from molecular dynamics simulations

Molecular dynamics simulations show that gold clusters with about 600--3000 atoms crystallize into a Mackay icosahedron upon cooling from the liquid. A detailed surface analysis shows that the facets on the surface of the Mackay icosahedral gold clusters soften but do not premelt below the bulk melting temperature. This softening is found to be due to the increasing mobility of vertex and edge atoms with temperature, which leads to inter-layer and intra-layer diffusion, and a shrinkage of the average facet size, so that the average shape of the cluster is nearly spherical at melting.Comment: 40 pages, 27 figure

Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.Comment: 5 pages, 3 color figures, revtex4 packag