Interaction Corrections Research Articles

MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections.

We present a hybrid semiempirical density functional tight-binding (DFTB) model with a machine learning neural network potential as a correction to the repulsive term. This hybrid model, termed machine learning tight-binding (MLTB), employs the standard self-consistent charge (SCC) DFTB formalism as a baseline, enhanced by the HIP-NN potential as an effective many-body correction for short-range pairwise repulsive interactions. The MLTB model demonstrates significantly improved transferability and extensibility compared to the SCC-DFTB and HIP-NN models. This work provides a practical computational framework for developing reliable SCC-DFTB models with additional many-body corrections that more closely approach the DFT level of accuracy. We illustrate this method with the development of an accurate model for the thorium-oxygen system, applied to the study of its nanocluster structures (ThO2)n.

Nuclear interaction correction based on dual-energy computed tomography in carbon-ion radiotherapy.


Accurate dose predictions are crucial to maximizing the benefits of carbon-ion therapy. Carbon beams incident on the human body cause nuclear interactions with tissues, resulting in changes in the constituent nuclides and leading to dose errors that are conventionally corrected using conventional single-energy computed tomography (SECT). Dual-energy computed tomography (DECT) has frequently been used for stopping power estimation in particle therapy and is well suited for correcting nuclear reactions because of its detailed body-tissue elemental information. This study proposes a correction method for the absolute dose in carbon-ion therapy that considers changes in nuclide composition resulting from nuclear reactions with body tissues, as a novel application of DECT.
Approach:
The change in dose associated with nuclear reactions is determined by correcting each integrated depth dose component of the carbon beam using a nuclear interaction correction factor. This factor is determined based on the stopping power, mass density, and nuclear interaction cross-section in body tissue. The stopping power and mass density were calculated using established methods, whereas the nuclear interaction cross-section was newly defined through a conversion equation derived from the effective atomic number.
Main results:
Nuclear interaction correction factors and corrected doses were determined for 85 body tissues with known compositions, comparing them with existing SECT-based methods. The root-mean-square errors of the SECT- and DECT-based nuclear interaction correction factors relative to theoretical values were 0.66% and 0.39%, respectively.
Significance:
This indicates a notable enhancement in the estimation accuracy with DECT. The dose calculations in uniform body tissues derived from SECT showed slight over-correction in adipose and bone tissues, whereas those based on DECT were almost consistent with theoretical values. Our proposed method demonstrates the potential of DECT for enhancing dose calculation accuracy in carbon-ion therapy, complementing its established role in stopping power estimation.&#xD.

The Properties of the Low-Lying Electronic States and Avoided Crossings of the SbP Molecule: A Theoretical Investigation Includes Spin-Orbit Coupling.

High-level multireference configuration interaction plus Davidson correction (MRCI + Q) calculation method was employed to determine the potential energy curves (PECs) of 10 Λ-S states, which come from the first and second dissociation channels of the SbP molecule, as well as 34 Ω states considering the spin-orbit coupling (SOC) effect. By solving the Schrödinger equation for nuclear motion, spectroscopic constants for the ground state X1Σ+ and low-lying excited states were obtained and compared with experimental data. The excellent agreement indicates the reliability of our calculations. Additionally, the calculated spin-orbit (SO) matrix elements of the 13Π and 15Π states with other Λ-S states were analyzed, and the majority of the values in the Franck-Condon region exceed 200 cm-1, indicating strong interactions between these states. What's more, the joint effects of spin-orbit coupling and avoided crossing were discussed in detail, leading to the complex potential energy curves and double-well phenomena observed in the Ω states. Taking forbidden transitions into account, transition dipole moments with the SOC effect are considered. The Franck-Condon factors, Einstein coefficients, and radiative lifetimes for the 13Σ+1 ↔ X1Σ+0+ transition were obtained. Analysis indicates that direct laser cooling of SbP is inappropriate.

Copper(II) complexes of hindered diazines: tetramethylpyrazine

Two copper(II) complexes of 2,3,5,6-tetramethylpyrazine (tmpz) are reported, [Cu(tmpz)Cl2]n (1), and [Cu(tmpz)Br2]n (2). The compounds crystallize in the monoclinic space group C2/m as pyrazine-bridged linear chains (parallel to the b-axis). The pyrazine rings are oriented nearly perpendicular to the CuN2X2 coordination planes. Adjacent chains parallel to the a-axis are offset by ½ unit cell translation parallel to the b-axis rendering the closest interchain X…X contact distance to be 4.83(2) Å (1) or 4.59(1) Å (2). Parallel to the c-axis, the chains are further separated by the methyl groups. Magnetic interactions for 2 are well fit by the uniform Heisenberg chain model with a Curie-Weiss correction for interchain interactions giving: J/kB = −19.2(1) K, Curie constant (CC) = 0.451(1) emu-K/mol-Oe and θ = −0.18(1) K.

Studies of electron-ion resonant recombination of li-like Si11+ions

Abstract Theoretical investigations of L-shell △n = 0, 1, and 2 (2s → 2p, 3 l ′ , and 4 l ′ ) dielectronic recombination (DR), as well as K-shell △n = 1, 2, and 3 (1s → 2 l ′ , 3 l ′ , and 4 l ′ ) DR of Li-like Si 11+ ions are performed, using the relativistic distorted-wave approach. Detailed resonance energies, resonance strengths, and recombination rate coefficients are calculated including complex configuration mixing, Breit interaction, and QED corrections. Good agreement is achieved between the theoretical rate coefficients and the experimental results. The plasma rate coefficients are also calculated for electron temperatures ranging from 10−1 to 106 eV, and an analytical formula is presented to fit the total plasma rate coefficients for convenient modeling of astrophysical and fusion plasmas.

Human-Robot Interactive Skill Learning and Correction for Polishing Based on Dynamic Time Warping Iterative Learning Control

Human-Robot Interactive Skill Learning and Correction for Polishing Based on Dynamic Time Warping Iterative Learning Control

Characterization of TlBr gamma detector based on electrical charge and Cherenkov light analysis

Thallium Bromide (TlBr) semiconductors have been extensively studied for their potential as room-temperature gamma-ray detectors, owing to their advantageous material properties. Recent advancements have demonstrated that timing performance in TlBr detectors can be enhanced by incorporating Cherenkov photon detection during gamma-ray interactions. In this study, TlBr detector (5 × 5 × 5 mm3) was investigated through a combined analysis of electrical charge and Cherenkov light signals. The depth of interaction (DoI) correction applied to the trapezoidal filter output yielded significant improvements in energy resolution, reducing it from 5.6% to as low as 2.51% FWHM at 511 keV and from 4.6% to as low as 1.94% FWHM at 662 keV, within specific C/A ratio ranges. The drift time, ranging from 2 to 30 μs, was found to be proportional to the C/A ratio, covering 4 to 9 photoelectrons. Furthermore, a time resolution of 511 ps was achieved at 6 photoelectrons, based on the FWHM of the time difference distribution in coincidence measurements at 511 keV using a 22Na source. These results highlight the potential of TlBr detectors for achieving high energy and timing resolution in gamma detection, particularly for Compton-PET systems.

Nonperturbative RG for the weak interaction corrections to the magnetic moment

We analyze, by rigorous renormalization group methods, a Fermi model for weak forces with a single family of leptons, one massless and the other with mass m=Me−β, with M the gauge boson mass, a quartic nonlocal interaction with coupling λ2, and a momentum cutoff Λ. The magnetic moment is written as a series in λ2, with n-th coefficients bounded by Cn(m2M2)β2n(Λ2M2)(1+0+)(n−1) if C is a constant; this implies convergence and provides nonperturbative bounds on the higher order contributions. The fact that the magnetic moment is associated with a dimensionally irrelevant quantity requires the implementation of cancellations in the multiscale analysis. Published by the American Physical Society 2024

Methodological constrains of tree-ring stable isotope chronologies

Tree-ring stable isotope (TRSI) chronologies that combine information from living and relict wood have the potential to capture long-term trends that might be missing in traditional tree-ring width and maximum latewood density measurements. Our understanding of the possible effects of different methods to develop TRSI chronologies is, however, still incomplete. Here, we compare and evaluate five such methods applied to three multi-millennial-long oxygen isotope (δ18O) TRSI datasets from central Europe, the European Alps and Japan: (a) raw data, (b) cohort correction, (c) interactive mean correction, (d) outlier correction, and (e) series normalization. We show that the spectral properties preserved in the final TRSI chronologies not only depend on the data used, but also on the techniques applied. Method (a) is particularly prone to outliers if the sample size is low. Method (b) may create artificial steps and trends when single measurement series share similar start dates and/or when end and start dates are systematically skewed. Methods (c) and (d) yield similar results for annually resolved data, yet (d) is more suitable for temporally pooled datasets and less sensitive to potential biological age effects. Method (e) removes any low-frequency signal. Our findings demonstrate the risks and rewards of different TRSI chronology development techniques that must be carefully adapted to both, the data used and the question posed.

Interaction corrections to the thermopower of the disordered two-dimensional electron gas

Interaction corrections to the thermopower of the disordered two-dimensional electron gas

Effectiveness of improving coordination abilities after cardiac surgery: a review

INTRODUCTION. Bronchopulmonary complications remain the leading cause of postoperative morbidity and prolong the patient’s hospital stay, increasing the cost of treatment. AIM. To study the effectiveness of using coordination training of the mechanics of respiratory movements in cardiac rehabilitation programs during breathing exercises. SEARCH STRATEGY. Through a literature search in the PubMed (Medline) and RISC search engines from January 2019 to December 2023, systematic reviews, meta-analyses and randomized controlled studies were selected of factors influencing the development of postoperative pulmonary complications after open heart surgery with cardiopulmonary bypass, as well as methods behavioral regulation and self-breathing training in cardiopulmonary rehabilitation to assess the effectiveness of reducing the number of pulmonary complications and their severity compared to conventional methods of respiratory cardiac rehabilitation. MAIN CONTENT. Based on an analysis of the literature, it has been suggested that after cardiac surgery, patients experience a decrease in coordination interactions in the work of the inspiratory muscles of the chest, which requires improvement in coordination abilities. The features of compensatory changes in the external respiration system after correction of the coordination interactions of the respiratory muscles in the process of respiratory-cardiac rehabilitation are illustrated, namely in increasing alveolar ventilation due to the improvement of the optimal ratios of thoracic and abdominal types of breathing, optimal synchronous and multiple ratios of the number of respiratory and motor cycles, its frequency and depth, higher efficiency of the respiratory muscles. CONCLUSION. The research results indicate that after completing a course of coordination training, where they developed the skills and abilities to control their breathing, patients who underwent open heart surgery with artificial circulation had a lower severity and incidence of postoperative bronchopulmonary complications, improved blood oxygen saturation and increased tolerance to physical activity compared to traditional methods of physical therapy, while the most pronounced changes are observed under the influence of methods of behavioral regulation of breathing. The obtained results of changes in the function of external respiration make it possible to evaluate the impact of coordination training to control one’s breathing as beneficial for prevention and rehabilitation.

Quantum chemical modeling of alkane 2D monolayer formation on graphene

The paper presents a quantum chemical approach for assessment of the thermodynamic parameters of association for alkanes CnH2n+2 (n = 6–14) and polyaromatic hydrocarbons (PAH) of the coronene series as model structures of the graphene surface within the framework of semiempirical methods. The enthalpy, entropy and Gibbs energy of formation and binding for alkanes with PAH were calculated using the PM3 and PM6-DH2 methods. It is shown that an adequate description of the interactions in the regarded complexes requires the use of PM6-DH2 method, since it contains corrections for dispersion interactions and hydrogen bonds. The parallel orientation of the alkane molecule relative to the coronene plane is proved to be more energetically preferable than perpendicular one, which is consistent with experimental data.Intermolecular C–H/π interactions are revealed to be crucial in the 2D film formation of alkanes on graphene/graphite. While interactions between alkane molecules make a destabilizing contribution due to the implementation of energetically unfavorable types of intermolecular CH/HC interactions. This stipulates a threshold chain length of alkanes capable of film formation on the graphene/graphite surface at standard temperature: 14 and 19 carbon atoms for parallel and perpendicular oriented alkanes, respectively. The obtained threshold values of the alkane chain length, as well as the geometric parameters of their orientation in 2D monolayers on the graphene/graphite surface are consistent with available experimental data.

Antarstick: Extracting Snow Height From Time‐Lapse Photography

AbstractThe evolution and accumulation of snow cover are among the most important characteristics influencing Antarctica's climate and biotopes. The changes in Antarctica are also substantially impacting global climate change. Therefore, detailed monitoring of snow evolution is key to understanding such changes. One way to conduct this monitoring is by installing trail cameras in a particular region and then processing the captured information. This option is affordable, but has some drawbacks, such as the fully automatic solution for the extraction of snow height from these images is not feasible. Therefore, it still requires human intervention, manually correcting the inaccurately extracted information. In this paper, we present Antarstick, a tool for visual guidance of the user to potentially wrong values extracted from poor‐quality images and support for their interactive correction. This tool allows for much quicker and semi‐automated processing of snow height from time‐lapse photography.

Relativistic atomic structure calculations of Li-like ions used for plasma diagnostic studies

We have carried out atomic structure calculations using systematically enlarged multiconfiguration Dirac-Fock wavefunctions of Li-like ions of the most prominent plasma impurities (Ar, Ti, Fe, Ni, Kr and W) found in presently working tokamaks. Relativistic Breit interaction and quantum electrodynamic (QED) corrections such as vacuum polarization and self-energy corrections are also included in the calculations prior to the evaluation of low lying energy levels, transition probabilities, oscillator strengths and line strengths. Selective radiative data for electric dipole and magnetic quadrupole transitions are also reported. Special emphasis is given in the computations of fundamental quantities such as oscillator strengths as they are widely used in atomic data and analysis structure (ADAS) databases to evaluate quantities such as effective collision strengths. Present computed values are compared with existing available results on NIST database and few similar earlier computations and a good agreement has been found. We believe that the detailed atomic data with the relativistic and QED corrections will assist in spectroscopic studies such as accurate line identification and plasma modelling work in tokamak plasma, laser induced breakdown spectroscopy (LIBS), highly charged ions clocks and astrophysical observations.

Relativistic configuration-interaction calculations on K α X-ray satellites of medium-charge Be-like ions

This study puts forward a calculation of the transitions of 1s2s22p 1P1−1s22s2 1S0 and 1s2s22p 3P1−1s22s2 1S0 for Be-like ions (Z = 6–30) using the multiconfiguration Dirac-Hartree–Fock (MCDHF) and relativistic configuration interaction methods. The computational results include transition wavelengths, transition probabilities, line strengths, and weighted oscillator strengths. The calculations also consider the contributions of the Breit interaction and quantum electrodynamics corrections (QED) to these levels. The results show that the contribution of the Breit interaction, self-energy, and vacuum polarization increase rapidly with increasing nuclear charge for certain configurations. The present calculated values are in good agreement with previous theoretical and experimental results, with errors better than 0.3%. A V/A L comparisons demonstrate the reliability of the data.

Three-phase equilibria of hydrates from computer simulation. III. Effect of dispersive interactions in the methane and carbon dioxide hydrates.

In this work, the effect of the range of dispersive interactions in determining the three-phase coexistence line of the CO2 and CH4 hydrates has been studied. In particular, the temperature (T3) at which solid hydrate, water, and liquid CO2/gas CH4 coexist has been determined through molecular dynamics simulations using different cutoff values (from 0.9 to 1.6nm) for dispersive interactions. The T3 of both hydrates has been determined using the direct coexistence simulation technique. Following this method, the three phases in equilibrium are put together in the same simulation box, the pressure is fixed, and simulations are performed at different temperatures T. If the hydrate melts, then T > T3. Conversely, if the hydrate grows, then T < T3. The effect of the cutoff distance on the dissociation temperature has been analyzed at three different pressures for CO2 hydrate: 100, 400, and 1000bar. Then, we have changed the guest and studied the effect of the cutoff distance on the dissociation temperature of the CH4 hydrate at 400bar. Moreover, the effect of long-range corrections for dispersive interactions has been analyzed by running simulations with homo- and inhomogeneous corrections and a cutoff value of 0.9nm. The results obtained in this work highlight that the cutoff distance for the dispersive interactions affects the stability conditions of these hydrates. This effect is enhanced when the pressure is decreased, displacing the T3 about 2-4K depending on the system and the pressure.

How Do Users Regulate Interaction Behaviors While Performing a Drag-and-Drop Task in a Virtual Reality Environment?

In virtual reality (VR) environments, users interact with objects using mid-air gestures; drag-and-drop (DND) is one of the most frequently performed tasks. However, few studies have considered the characteristics of VR and the interaction behavior of DND. This study aimed to investigate the interaction behavior of DND in a VR environment using the Oculus Quest 2 system by controlling the target width, movement amplitude, and movement direction. A DND task in VR has three phases: acceleration, deceleration, and correction. We observed that the target width, movement amplitude, and movement direction had a significant effect on the three phases of DND behavior. The effects were different for each behavioral phase, and an in-depth interaction analysis was conducted through the segmentation of behavior and consideration of vertical movement. These findings can contribute to the evaluation of work performance and interaction correction techniques in VR environments.

Electron-electron interaction correction to the skew scattering contribution to the anomalous Hall effect in ultrathin FeCo films

Electron-electron interaction correction to the skew scattering contribution to the anomalous Hall effect in ultrathin FeCo films

High-Resolution Rovibronic Cross Sections of the MgH+ Molecular Cation.

The high-resolution rovibronic line lists of the MgH+ molecular cation are presented in our work. The potential energy curves are calculated by the method of multireference configuration interaction and Davidson correction (MRCI+Q) with the spin-orbit coupling (SOC) effect. Spectroscopy constants are fitted and the results are in good agreement with experiments, ensuring the accuracy of the electronic structure. On account of potential energy curves and transition dipole moments, the Franck-Condon factors and Einstein coefficients of transition are obtained. These calculations are used to obtain an accurate partition functions and line lists for molecules. Using the partition functions and line lists, the absorption cross-sections under different temperatures and pressures were simulated. Our work could provide some theoretical insights into solar and cold planet spectrum.

Theoretical study on Mα transition parameters of He-like to C-like cobalt ions

The multi-configuration Dirac–Hartree–Fock method is employed to investigate the Mα transitions of He-like to C-like Co ions. This study encompasses various parameters, such as energy levels, wavelengths, transition rates, oscillator strengths, and line strengths. The Breit interaction, vacuum polarization, and self-energy corrections were included in the computation of energy levels. The computed results we obtained align well with both experimental and theoretical findings. The differences for most energy levels, transition wavelengths, and oscillator strengths are all below 0.6%, 0.8%, and 20%, respectively. The uncertainty estimation method of the transitions of line strength is evaluated using quantitative and qualitative evaluation methods. The resulting accurate and consistent MCDHF data are expected to be useful for theoretical research on cobalt ions.