QC-DMRG study of the ionic--neutral curve crossing of LiF

We have studied the ionic--neutral curve crossing between the two lowest ^1 Sigma^+ states of LiF in order to demonstrate the efficiency of the quantum chemistry version of the density matrix renormalization group method (QC-DMRG). We show that QC-DMRG is capable to calculate the ground and several low-lying excited state energies within the error margin set up in advance of the calculation, while with standard quantum chemical methods it is difficult to obtain a good approximation to Full CI property values at the point of the avoided crossing. We have calculated the dipole moment as a function of bond length, which in fact provides a smooth and continuous curve even close to the avoided crossing, in contrast to other standard numerical treatments.Comment: 10 pages, 6 figure

Spin-resolved electron-impact ionization of lithium

Electron-impact ionization of lithium is studied using the convergent close-coupling (CCC) method at 25.4 and 54.4 eV. Particular attention is paid to the spin-dependence of the ionization cross sections. Convergence is found to be more rapid for the spin asymmetries, which are in good agreement with experiment, than for the underlying cross sections. Comparison with the recent measured and DS3C-calculated data of Streun et al (1999) is most intriguing. Excellent agreement is found with the measured and calculated spin asymmetries, yet the discrepancy between the CCC and DS3C cross sections is very large

Object oriented databases in software development for structural analysis

A technique for using object-oriented technologies to write structural analysis software has been developed. The structural design information of an individual building is stored in an object-oriented database. A global database provides general design values as material data and safety factors. A class library for load elements has been evolved to model the transfer of loads in a building. This class library is the basis for the development of further classes for other structural elements such as beams, columns or slabs. A software has been developed to monitor the forces transferred from one structural member to another in a building for load cases and combinations according to Eurocode 1. The results of the analysis are stored in the projects database from which a structural design report may be generated. The software was developed under Microsoft Visual C++. The Microsoft Foundation Class Library (MFC) was used to program the Graphical User Interface (GUI). Object Linking and Embedding (OLE) technology is useful to include any type of OLE server objects for example texts written with a word processor or CAD drawings in the structural design report. The Object-Oriented Database Management System (OODBMS) ObjectStore provides services to store the large amount of objects

Post-training load-related changes of auditory working memory: An EEG study

Working memory (WM) refers to the temporary retention and manipulation of information, and its capacity is highly susceptible to training. Yet, the neural mechanisms that allow for increased performance under demanding conditions are not fully understood. We expected that post-training efficiency in WM performance modulates neural processing during high load tasks. We tested this hypothesis, using electroencephalography (EEG) (N = 39), by comparing source space spectral power of healthy adults performing low and high load auditory WM tasks. Prior to the assessment, participants either underwent a modality-specific auditory WM training, or a modality-irrelevant tactile WM training, or were not trained (active control). After a modality-specific training participants showed higher behavioral performance, compared to the control. EEG data analysis revealed general effects of WM load, across all training groups, in the theta-, alpha-, and beta-frequency bands. With increased load theta-band power increased over frontal, and decreased over parietal areas. Centro-parietal alpha-band power and central beta-band power decreased with load. Interestingly, in the high load condition a tendency toward reduced beta-band power in the right medial temporal lobe was observed in the modality-specific WM training group compared to the modality-irrelevant and active control groups. Our finding that WM processing during the high load condition changed after modality-specific WM training, showing reduced beta-band activity in voice-selective regions, possibly indicates a more efficient maintenance of task-relevant stimuli. The general load effects suggest that WM performance at high load demands involves complementary mechanisms, combining a strengthening of task-relevant and a suppression of task-irrelevant processing

Low Temperature Magnetic Properties of the Double Exchange Model

We study the {\it ferromagnetic} (FM) Kondo lattice model in the strong coupling limit (double exchange (DE) model). The DE mechanism proposed by Zener to explain ferromagnetism has unexpected properties when there is more than one itinerant electron. We find that, in general, the many-body ground state of the DE model is {\it not} globally FM ordered (except for special filled-shell cases). Also, the low energy excitations of this model are distinct from spin wave excitations in usual Heisenberg ferromagnets, which will result in unusual dynamic magnetic properties.Comment: 5 pages, RevTeX, 5 Postscript figures include

Calculation of the free-free transitions in the electron-hydrogen scattering S-wave model

The S-wave model of electron-hydrogen scattering is evaluated using the convergent close-coupling method with an emphasis on scattering from excited states including an initial state from the target continuum. Convergence is found for discrete excitations and the elastic free-free transition. The latter is particularly interesting given the corresponding potential matrix elements are divergent

Development of a documentation instrument for the conservative treatment of spinal disorders in the International Spine Registry, Spine Tango

Spine Tango is the first and only International Spine Registry in operation to date. So far, only surgical spinal interventions have been recorded and no comparable structured and comprehensive documentation instrument for conservative treatments of spinal disorders is available. This study reports on the development of a documentation instrument for the conservative treatment of spinal disorders by using the Delphi consensus method. It was conducted with a group of international experts in the field. We also assessed the usability of this new assessment tool with a prospective feasibility study on 97 outpatients and inpatients with low back or neck pain undergoing conservative treatment. The new ‘Spine Tango conservative' questionnaire proved useful and suitable for the documentation of pathologies, conservative treatments and outcomes of patients with low back or neck problems. A follow-up questionnaire seemed less important in the predominantly outpatient setting. In the feasibility study, between 43 and 63% of patients reached the minimal clinically important difference in pain relief and Core Outcome Measures Index at 3months after therapy; 87% of patients with back pain and 85% with neck pain were satisfied with the received treatment. With ‘Spine Tango conservative' a first step has been taken to develop and implement a complementary system for documentation and evaluation of non-surgical spinal interventions and outcomes within the framework of the International Spine Registry. It proved useful and feasible in a first pilot study, but it will take the experience of many more cases and therapists to develop a version similarly mature as the surgical instruments of Spine Tang

Polarons and bipolarons in strongly interacting electron-phonon systems

The Holstein Hubbard and Holstein t--J models are studied for a wide range of phonon frequencies, electron--electron and electron--phonon interaction strengths on finite lattices with up to ten sites by means of direct Lanczos diagonalization. Previously the necessary truncation of the phononic Hilbert space caused serious limitations to either very small systems (four or even two sites) or to weak electron--phonon coupling, in particular in the adiabatic regime. Using parallel computers we were able to investigate the transition from `large' to `small' polarons in detail. By resolving the low--lying eigenstates of the Hamiltonian and by calculating the spectral function we can identify a polaron band in the strong--coupling case, whose dispersion deviates from the free--particle dispersion at low and intermediate phonon frequencies. For two electrons (holes) we establish the existence of bipolaronic states and discuss the formation of a bipolaron band. For the 2D Holstein t--J model we demonstrate that the formation of hole--polarons is favoured by strong Coulomb correlations. Analyzing the hole--hole correlation functions we find that hole binding is enhanced as a dynamical effect of the electron--phonon interaction.Comment: 23 pages (Revtex) with 13 figures (ps, uuencoded

Semiclassical model for calculating fully differential ionization cross sections of the H2_2 molecule

Fully differential cross sections are calculated for the ionization of H$_2$ by fast charged projectiles using a semiclassical model developed previously for the ionization of atoms. The method is tested in case of 4 keV electron and 6 MeV proton projectiles. The obtained results show good agreement with the available experimental data. Interference effects due to the two-center character of the target are also observed and analyzed.Comment: 11 pages, 4 figure