Search results for "Statistical physics"
showing 10 items of 1402 documents
The best fit for the observed galaxy Counts-in-Cell distribution function
2017
The Sloan Digital Sky Survey (SDSS) is the first dense redshift survey encompassing a volume large enough to find the best analytic probability density function that fits the galaxy Counts-in-Cells distribution $f_V(N)$, the frequency distribution of galaxy counts in a volume $V$. Different analytic functions have been previously proposed that can account for some of the observed features of the observed frequency counts, but fail to provide an overall good fit to this important statistical descriptor of the galaxy large-scale distribution. Our goal is to find the probability density function that better fits the observed Counts-in-Cells distribution $f_V(N)$. We have made a systematic stud…
Exponents of non-linear clustering in scale-free one-dimensional cosmological simulations
2012
One dimensional versions of cosmological N-body simulations have been shown to share many qualitative behaviours of the three dimensional problem. They can resolve a large range of time and length scales, and admit exact numerical integration. We use such models to study how non-linear clustering depends on initial conditions and cosmology. More specifically, we consider a family of models which, like the 3D EdS model, lead for power-law initial conditions to self-similar clustering characterized in the strongly non-linear regime by power-law behaviour of the two point correlation function. We study how the corresponding exponent \gamma depends on the initial conditions, characterized by th…
Approximate treatment of higher excitations in coupled-cluster theory.
2005
The possibilities for the approximate treatment of higher excitations in coupled-cluster (CC) theory are discussed. Potential routes for the generalization of corresponding approximations to lower-level CC methods are analyzed for higher excitations. A general string-based algorithm is presented for the evaluation of the special contractions appearing in the equations specific to those approximate CC models. It is demonstrated that several iterative and noniterative approximations to higher excitations can be efficiently implemented with the aid of our algorithm and that the coding effort is mostly reduced to the generation of the corresponding formulas. The performance of the proposed and …
Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a com…
2010
In explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] calculations, the basis set incompleteness error in the double excitations is reduced to such an extent that the error in the Hartree–Fock energy and the error in the single excitations become important. Using arguments from perturbation theory to systematically truncate the coupled-cluster singles and CCSD(F12) Lagrangians, a series of coupled-cluster models are proposed and studied that reduce these basis set incompleteness errors through additional single excitations into a complementary auxiliary basis. Convergence with model and size of complementary basis is rapid and there appears to be no need to go beyond seco…
Tools for incorporating a D-wave contribution in Skyrme energy density functionals
2015
International audience; The possibility of adding a D-wave term to the standard Skyrme effective interaction has been widely considered in the past. Such a term has been shown to appear in the next-to-next-to-leading order of the Skyrme pseudo-potential. The aim of the present article is to provide the necessary tools to incorporate this term in a fitting procedure: first, a mean-field equation written in spherical symmetry in order to describe spherical nuclei and second, the response function to detect unphysical instabilities. With these tools it will be possible to build a new fitting procedure to determine the coupling constants of the new functional.
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
2017
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules. The methodology is evaluated for the 2-thiouracil molecule. It is shown that ADC(2) yields reliable excited-state energies, wave functions, and spin-orbit coupling terms for this molecule. Dynamics simulations are compared to previously re…
Parametrization of scatterers in the Landauer-Büttiker transport theory.
1993
Electronic dc transport along a finite chain of scatterers that allow for elastic as well as inelastic processes is described within the Landauer-Buttiker approach. The transport channels in the chain are locally coupled via (current-conserving) side channels to electron reservoirs or heat baths that provide the phase randomization. Different choices for the parameters describing the inelastic coupling as well as the elastic (transmission and reflection) coefficients are compared. The scattering matrix of the chain is calculated with a recursive method. We show that the most general individual scatterer can be characterized by five parameters only, and that it can be represented by a subset…
Simulations of critical phenomena: from Ising models to fluids
2015
A brief retrospective is given, how simulations of critical phenomena started about 45 years ago, and how finite size scaling concepts helped to make such studies quantitative.
Single-cluster Monte Carlo study of the Ising model on two-dimensional random lattices.
1994
We use the single-cluster Monte Carlo update algorithm to simulate the Ising model on two-dimensional Poissonian random lattices with up to 80,000 sites which are linked together according to the Voronoi/Delaunay prescription. In one set of simulations we use reweighting techniques and finite-size scaling analysis to investigate the critical properties of the model in the very vicinity of the phase transition. In the other set of simulations we study the approach to criticality in the disordered phase, making use of improved estimators for measurements. From both sets of simulations we obtain clear evidence that the critical exponents agree with the exactly known exponents for regular latti…
Application of the Monte Carlo coherent-anomaly method to two-dimensional lattice-gas systems with further-neighbor interactions
1990
A Monte Carlo version of the coherent-anomaly method has been used to determine critical properties of a two-dimensional Ising ferromagnet with nearest- and next-nearest-neighbor interactions and of a series of two-dimensional lattice-gas systems of particles interacting via 6-12 Lennard-Jones potential. It has demonstrated that the method leads to quite accurate determination of critical temperature but is less successful when used to determine the values of critical exponents \ensuremath{\gamma} and \ensuremath{\nu}.