Search results for "Partition"
showing 10 items of 411 documents
Die Aufnahme von Promazin, Chlorpromazin und deren Desmethylmetaboliten in das isoliert perfundierte Rattenhirn
1971
The uptake of promazine, chlorpromazine, desmethylpromazine, and desmethylchlorpromazine into the isolated rat brain was determined in relation to their lipophilic character and their binding to albumin and erythroeytes in the perfusion media. The desmethylmetabolites showed about the same degree of binding as their parent compounds promazine and chlorpromazine. On the other hand the partition coefficients of promazine and chlorpromazine were about 10 times higher than those of their desmethylmetabolites. The more hydrophilic desmethyl-metabolites permeated more slowly into the rat brain, but in the distribution equilibrium they may obviously come up to the same concentration in the brain a…
Generalized-ensemble simulations and cluster algorithms
2010
The importance-sampling Monte Carlo algorithm appears to be the universally optimal solution to the problem of sampling the state space of statistical mechanical systems according to the relative importance of configurations for the partition function or thermal averages of interest. While this is true in terms of its simplicity and universal applicability, the resulting approach suffers from the presence of temporal correlations of successive samples naturally implied by the Markov chain underlying the importance-sampling simulation. In many situations, these autocorrelations are moderate and can be easily accounted for by an appropriately adapted analysis of simulation data. They turn out…
Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition
2016
Abstract The Spin-Partitioned (SP) Total Position-Spread (TPS) tensor provides finer insights that supplement the information conveyed in the Spin-Summed (SS) TPS. The calculation of the SP-TPS has been implemented in the MOLPRO code for CAS-SCF wavefunctions allowing the study of electron (de) localization in relatively large molecular systems where the FCI treatment is rather unfeasible. An illustrative example considering one-dimensional Be wires is given as an application of the formalism.
Excitation levels and magic numbers of small parahydrogen clusters (N⩽40)
2008
The excitation energies of parahydrogen clusters have been systematically calculated by the diffusion Monte Carlo technique in steps of one molecule from 3 to 40 molecules. These clusters possess a very rich spectra, with angular momentum excitations arriving up to L=13 for the heavier ones. No regular pattern can be guessed in terms of the angular momenta and the size of the cluster. Clusters with N=13 and 36 are characterized by a peak in the chemical potential and a large energy gap of the first excited level, which indicate the magical character of these clusters. From the calculated excitation energies the partition function has been obtained, thus allowing for an estimate of thermal e…
Exercises, Hints and Selected Solutions
2016
1.1. Prove the formula (1.8a) in Sect. 1.3, $$\displaystyle{ \int \mathrm{d}^{n}x\; =\int _{ 0}^{+\infty }\!\!\!\mathrm{d}r\;r^{n-1}\int _{ 0}^{2\pi }\!\!\!\mathrm{d}\phi \prod _{ k=1}^{n-2}\int _{ 0}^{\pi }\!\!\!\mathrm{d}\theta _{ k}\sin ^{k}(\theta _{ k}) }$$ (1.1) by means of induction.
Effective temperature and scaling laws of polarized quantum vortex bundles
2011
Abstract An effective non-equilibrium temperature is defined for (locally) polarized and dense turbulent superfluid vortex bundles, related to the average energy of the excitations (Kelvin waves) of vortex lines. In the quadratic approximation of the excitation energy in terms of the wave amplitude A, a previously known scaling relation between amplitude and wavelength k of Kelvin waves in polarized bundles, namely A ∝ k − 1 / 2 , follows from the homogeneity of the effective temperature. This result is analogous to that of the well-known equipartition result in equilibrium systems.
Green functions for nearest- and next-nearest-neighbor hopping on the Bethe lattice
2005
We calculate the local Green function for a quantum-mechanical particle with hopping between nearest and next-nearest neighbors on the Bethe lattice, where the on-site energies may alternate on sublattices. For infinite connectivity the renormalized perturbation expansion is carried out by counting all non-self-intersecting paths, leading to an implicit equation for the local Green function. By integrating out branches of the Bethe lattice the same equation is obtained from a path integral approach for the partition function. This also provides the local Green function for finite connectivity. Finally, a recently developed topological approach is extended to derive an operator identity whic…
QUANTUM YANG-MILLS THEORY ON ARBITRARY SURFACES
1992
We study quantum Maxwell and Yang-Mills theory on orientable two-dimensional surfaces with an arbitrary number of handles and boundaries. Using path integral methods we derive general and explicit expressions for the partition function and expectation values of contractible and noncontractible Wilson loops on closed surfaces of any genus, as well as for the kernels on manifolds with handles and boundaries. In the Abelian case we also compute correlation functions of intersecting and self-intersecting loops on closed surfaces, and discuss the role of large gauge transformations and topologically nontrivial bundles.
The distribution of the rotational transition strength in warm nuclei studied through γ-ray correlations
1995
Abstract The study of damping of rotational motion applying te rotational plane mapping (RPM) method is presented and discussed. The aim of this technique is to extract the distribution of the rotational transition strength from an analysis of the shape of the “central valley” of two- and three-dimensional γ-ray spectra. The method is applied to a triple γ-coincidence data set of 162,163Tm nuclei formed in 37Cl+130Te reactions. The rotational transition strength is obtained as a function of rotational frequency for selected regions of entry states, and the width is found to be rather constant and approximately equal to 80 keV. This value is significantly smaller than the value predicted the…
Glueball masses from ratios of path integrals
2011
By generalizing our previous work on the parity symmetry, the partition function of a Yang-Mills theory is decomposed into a sum of path integrals each giving the contribution from multiplets of states with fixed quantum numbers associated to parity, charge conjugation, translations, rotations and central conjugations. Ratios of path integrals and correlation functions can then be computed with a multi-level Monte Carlo integration scheme whose numerical cost, at a fixed statistical precision and at asymptotically large times, increases power-like with the time extent of the lattice. The strategy is implemented for the SU(3) Yang-Mills theory, and a full-fledged computation of the mass and …