231 research outputs found
Electron scattering in HCl: An improved nonlocal resonance model
We present an improved nonlocal resonance model for electron-HCl collisions. The short-range part of the model is fitted to ab initio electron-scattering eigenphase sums calculated using the Schwinger multichannel method, while the long-range part is based on the ab initio potential-energy curve of the bound anion HCl-. This model significantly improves the agreement of nonlocal resonance calculations with recent absolute experimental data on dissociative electron attachment cross sections for HCl and DCl. It also partly resolves an inconsistency in the temperature effect in dissociative electron attachment to HCl present in the literature. Finally, the present model reproduces all qualitative structures observed previously in elastic scattering and vibrational-excitation cross sections
Coupled cluster calculations of ground and excited states of nuclei
The standard and renormalized coupled cluster methods with singles, doubles,
and noniterative triples and their generalizations to excited states, based on
the equation of motion coupled cluster approach, are applied to the He-4 and
O-16 nuclei. A comparison of coupled cluster results with the results of the
exact diagonalization of the Hamiltonian in the same model space shows that the
quantum chemistry inspired coupled cluster approximations provide an excellent
description of ground and excited states of nuclei. The bulk of the correlation
effects is obtained at the coupled cluster singles and doubles level. Triples,
treated noniteratively, provide the virtually exact description
Hydrogen absorption in thin ZnO films prepared by pulsed laser deposition
ZnO films with thickness of ~80 nm were grown by pulsed laser deposition (PLD) on MgO (1 0 0) single crystal and amorphous fused silica (FS) substrates. Structural studies of ZnO films and a high quality reference ZnO single crystal were performed by slow positron implantation spectroscopy (SPIS). It was found that ZnO films exhibit significantly higher density of defects than the reference ZnO crystal. Moreover, the ZnO film deposited on MgO substrate exhibits higher concentration of defects than the film deposited on amorphous FS substrate most probably due to a dense network of misfit dislocations. The ZnO films and the reference ZnO crystal were subsequently loaded with hydrogen by electrochemical cathodic charging. SPIS characterizations revealed that absorbed hydrogen introduces new defects into Zn
Coupled-Cluster Approach to Electron Correlations in the Two-Dimensional Hubbard Model
We have studied electron correlations in the doped two-dimensional (2D)
Hubbard model by using the coupled-cluster method (CCM) to investigate whether
or not the method can be applied to correct the independent particle
approximations actually used in ab-initio band calculations. The double
excitation version of the CCM, implemented using the approximate coupled pair
(ACP) method, account for most of the correlation energies of the 2D Hubbard
model in the weak () and the intermediate regions (). The error is always less than 1% there. The ACP approximation gets
less accurate for large () and/or near half-filling.
Further incorporation of electron correlation effects is necessary in this
region. The accuracy does not depend on the system size and the gap between the
lowest unoccupied level and the highest occupied level due to the finite size
effect. Hence, the CCM may be favorably applied to ab-initio band calculations
on metals as well as semiconductors and insulators.Comment: RevTeX3.0, 4 pages, 4 figure
Neural network utilization for evaluation of the steel material properties
The aim of this work is to develop and test a new method for identification of material properties of the steel. This work deals with application of the small punch test for evaluation of material degradation of power station in the ČEZ company (main Czech energetic company) within the project TE01020068 “Centre of research and experimental development of reliable energy production, work package 8: Research and development of new testing methods for evaluation of material properties”. The main effort is here an improvement of empirical correlation of selected steel materials used in power industry for manufacturing of the critical components (rotors, steam-pipes, etc.). The effort here is on the utilization of the finite element method (FEM) and the neural network (NN) for evaluation of mechanical properties (Young modulus of elasticity, yield stress, tensile strength) of the selected material, based on SPT results only
Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry
We present the Copupled Cluster (CC) method and the Density matrix
Renormalization Grooup (DMRG) method in a unified way, from the perspective of
recent developments in tensor product approximation. We present an introduction
into recently developed hierarchical tensor representations, in particular
tensor trains which are matrix product states in physics language. The discrete
equations of full CI approximation applied to the electronic Schr\"odinger
equation is casted into a tensorial framework in form of the second
quantization. A further approximation is performed afterwards by tensor
approximation within a hierarchical format or equivalently a tree tensor
network. We establish the (differential) geometry of low rank hierarchical
tensors and apply the Driac Frenkel principle to reduce the original
high-dimensional problem to low dimensions. The DMRG algorithm is established
as an optimization method in this format with alternating directional search.
We briefly introduce the CC method and refer to our theoretical results. We
compare this approach in the present discrete formulation with the CC method
and its underlying exponential parametrization.Comment: 15 pages, 3 figure
Predicting vapor liquid equilibria using density functional theory: a case study of argon
Predicting vapor liquid equilibria (VLE) of molecules governed by weak van der Waals (vdW) interactions using the first principles approach is a significant challenge. Due to the poor scaling of the post Hartree-Fock wave function theory with system size/basis functions, the Kohn-Sham density functional theory (DFT) is preferred for systems with a large number of molecules. However, traditional DFT cannot adequately account for medium to long range correlations which are necessary for modeling vdW interactions. Recent developments in DFT such as dispersion corrected models and nonlocal van der Waals functionals have attempted to address this weakness with a varying degree of success. In this work, we predict the VLE of argon and assess the performance of several density functionals and the second order Møller-Plesset perturbation theory (MP2) by determining critical and structural properties via first principles Monte Carlo simulations. PBE-D3, BLYP-D3, and rVV10 functionals were used to compute vapor liquid coexistence curves, while PBE0-D3, M06-2X-D3, and MP2 were used for computing liquid density at a single state point. The performance of the PBE-D3 functional for VLE is superior to other functionals (BLYP-D3 and rVV10). At T = 85 K and P = 1 bar, MP2 performs well for the density and structural features of the first solvation shell in the liquid phase
Evaluation by Conductance Assay of Shiga Toxin-Producing Escherichia coli (STEC) O157 and O26 and teir Sensitivity to Selected Disinfectants
Positron annihilation spectroscopy study of radiation-induced defects in W and Fe irradiated with neutrons with different spectra
The paper presents new knowledge on primary defect formation in tungsten (W) and iron (Fe) irradiated by fission and high-energy neutrons at near-room temperature. Using a well-established method of positron-annihilation lifetime-spectroscopy (PALS), it was found that irradiation of W in the fission reactor and by high-energy neutrons from the p(35 MeV)-Be generator leads to the formation of small radiation-induced vacancy clusters with comparable mean size. In the case of Fe, smaller mean size of primary radiation-induced vacancy clusters was measured after irradiation with fission neutrons compared to irradiation with high-energy neutrons from the p(35 MeV)-Be generator. It was found that one of the reasons of the formation of the larger size of the defects with lower density in Fe is lower flux in the case of irradiation with high-energy neutrons from the p(35 MeV)-Be source. The second reason is enhanced defect agglomeration and recombination within the energetic displacement cascade at high energy primary knock-on-atoms (PKAs). This is consistent with the concept of the athermal recombination corrected (arc-dpa) model, although the measured dpa cross-section of both fission neutrons and wide-spectrum high-energy neutrons in W is between the conventional Norgett–Robinson–Torrens (NRT-dpa) and arc-dpa predictions. This means that the physics of the primary radiation effects in materials is still not fully known and requires further study through a combination of modeling and experimental efforts. The present data serve as a basis for the development of an improved concept of the displacement process
Temporally stable coherent states in energy degenerate systems: The hydrogen atom
Klauder's recent generalization of the harmonic oscillator coherent states
[J. Phys. A 29, L293 (1996)] is applicable only in non-degenerate systems,
requiring some additional structure if applied to systems with degeneracies.
The author suggests how this structure could be added, and applies the complete
method to the hydrogen atom problem. To illustrate how a certain degree of
freedom in the construction may be exercised, states are constructed which are
initially localized and evolve semi-classically, and whose long time evolution
exhibits "fractional revivals."Comment: 9 pages, 3 figure
- …