Search results for "Decomposition"
showing 10 items of 766 documents
Partial wave decomposition of the N3LO equation of state
2014
By means of a partial wave decomposition, we separate their contributions to the equation of state of symmetric nuclear matter for the N3LO pseudo-potential. In particular, we show that although both the tensor and the spin-orbit terms do not contribute to the equation of state, they give a non-vanishing contribution to the separate (JLS) channels.
Spinodal decomposition of polymer solutions: A parallelized molecular dynamics simulation
2008
In simulations of phase separation kinetics, large length and time scales are involved due to the mesoscopic size of the polymer coils, and the structure formation on still larger scales of length and time. We apply a coarse-grained model of hexadecane dissolved in supercritical carbon dioxide, for which in previous work the equilibrium phase behavior has been established by Monte Carlo methods. Using parallelized simulations on a multiprocessor supercomputer, large scale molecular dynamics simulations of phase separation following pressure jumps are presented for systems containing $N=435\phantom{\rule{0.2em}{0ex}}136$ coarse-grained particles, which correspond to several millions of atoms…
Reduced scaling in electronic structure calculations using Cholesky decompositions
2003
The small numerical rank of the two-electron integral matrix for large molecular systems and large basis sets was demonstrated. Though, the current implementation still requires some improvements on the calculations done in the inner most loop of the decomposition do not exploit the parsity in the Cholesky vectors. With respect to the practical applicability of the presented method an efficient approach to geometrical derivatives was imperative. Such an approach was obtained including certain derivative product functions and decomposing an expanded integral matrix.
Harmonic decomposition of two particle angular correlations in Pb–Pb collisions at sNN=2.76 TeV
2012
Angular correlations between unidentified charged trigger (t) and associated (a) particles are measured by the ALICE experiment in Pb-Pb collisions at root s(NN) = 2.76 TeV for transverse momenta 0.25 p(T)(a). The shapes of the pair correlation distributions are studied in a variety of collision centrality classes between 0 and 50% of the total hadronic cross section for particles in the pseudorapidity interval |eta| 0.8, and are referred to as "long-range correlations". Fourier components V-n Delta equivalent to are extracted from the long-range azimuthal correlation functions. If particle pairs are correlated to one another through their individual correlation to a common symmetry plane, …
Sweeping the Space of Admissible Quark Mass Matrices
2002
We propose a new and efficient method of reconstructing quark mass matrices from their eigenvalues and a complete set of mixing observables. By a combination of the principle of NNI (nearest neighbour interaction) bases which are known to cover the general case, and of the polar decomposition theorem that allows to convert arbitrary nonsingular matrices to triangular form, we achieve a parameterization where the remaining freedom is reduced to one complex parameter. While this parameter runs through the domain bounded by a circle with radius R determined by the up-quark masses around the origin in the complex plane one sweeps the space of all mass matrices compatible with the given set of d…
Phase Transitions in Polymeric Systems
1995
The study of collective phenomena in polymeric systems is a particular challenge,because there occurs structure simultaneously on many length scales. Restricting attention to neutral flexible linear macromolecules, we disregard here interesting problems like polyelectrolytes, stiff chains or chains with stiff parts, branched chains and polymer networks, and all combinations thereof including e.g. liquid crystalline polymers, and treat only the simplest case. But already then there occurs structure from the scale of a covalent bond along the backbone of a chain (~ 1 A) over the scale of the persistence length (~ 10 A) to the coil gyration radius R g (~ 102 A), in the description of a single …
Soft X-Ray Irradiation of Methanol Ice: Implication for H2CO Formation in Interstellar Regions
2010
We performed 0.3 keV soft X-ray irradiation of a methanol ice at 8 K under ultra-high vacuum conditions. To the best of our knowledge, this is the first time that soft X-rays are used to study photolysis of ice analogs. Despite the low irradiation dose of 10{sup -6} photons molecule{sup -1}, the formation of formaldehyde has been observed. The results of our experiments suggest that X-rays may be a promising candidate to the formation of complex molecules in regions where UV radiation is severely inhibited.
Method specific Cholesky decomposition : Coulomb and exchange energies
2008
We present a novel approach to the calculation of the Coulomb and exchange contributions to the total electronic energy in self consistent field and density functional theory. The numerical procedure is based on the Cholesky decomposition and involves decomposition of specific Hadamard product matrices that enter the energy expression. In this way, we determine an auxiliary basis and obtain a dramatic reduction in size as compared to the resolution of identity (RI) method. Although the auxiliary basis is determined from the energy expression, we have complete control of the errors in the gradient or Fock matrix. Another important advantage of this method specific Cholesky decomposition is t…
Projections and isolated points of parts of the spectrum
2018
In this paper, we relate the existence of certain projections, commuting with a bounded linear operator $T\in L(X)$ acting on Banach space $X$, with the generalized Kato decomposition of $T$. We also relate the existence of these projections with some properties of the quasi-nilpotent part $H_0(T)$ and the analytic core $K(T)$. Further results are given for the isolated points of some parts of the spectrum.
Kinetics of Domain Growth and Aging in a Two-Dimensional Off-lattice System
2020
We have used molecular dynamics simulations for a comprehensive study of phase separation in a two-dimensional single component off-lattice model where particles interact through the Lennard-Jones potential. Via state-of-the-art methods we have analyzed simulation data on structure, growth and aging for nonequilibrium evolutions in the model. These data were obtained following quenches of well-equilibrated homogeneous configurations, with density close to the critical value, to various temperatures inside the miscibility gap, having vapor-"liquid" as well as vapor-"solid" coexistence. For the vapor-liquid phase separation we observe that $\ell$, the average domain length, grows with time ($…