Search results for " density"
showing 10 items of 2709 documents
Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory An Efficient Tool for Analyzing Plasmonic Excitations
2017
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT approaches based on, e.g., the Casida equations, RT-TDDFT appears, however, lacking efficient analysis methods. This applies in particular to a decomposition of the response in the basis of the underlying single-electron states. In this work, we overcome this limitation by developing an analysis method for obtaining the Kohn-Sham electron-hole decomposition in RT-TDDFT. We demonstrate the equivalence between the developed method and the Casida approach by a be…
Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys
2017
We present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn-Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13-81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consi…
Probabilistic Evaluation of the Adaptation Time for Structures under Seismic Loads
2016
Abstract In this paper, a probabilistic approach for the evaluation of the adaptation time for elastic perfectly plastic frames is proposed. The considered load history acting on the structure is defined as a suitable combination of quasi-statical loads and seismic actions. The proposed approach utilizes the Monte Carlo method in order to generate a suitable large number of seismic acceleration histories and for each one the related load combination is defined. Furthermore, for each load combination the related adaptation time is determined, if any, as the optimal one for which the structure is able to shakedown under the unamplified applied actions. A known generalized Ceradini's theorem i…
Higher-order energy density functionals in nuclear self-consistent theory
2011
In this thesis consisting of two publications and an overview part, a study of two aspects of energy density functionals has been performed. Firstly, we have linked the next-to-next-to-next-to-leading order nuclear energy density functional to a zero-range pseudopotential that includes all possible terms up to sixth order in derivatives. Within the Hartree-Fock approximation, the quasi-local nuclear Energy Density Functional (EDF) has been calculated as the average energy obtained from the pseudopotential. The direct reference of the EDF to the pseudopotential acts as a constraint that allows for expressing the isovector coupling constants functional in terms of the isoscalar ones, or vice …
Data from: Daphnia invest in sexual reproduction when its relative costs are reduced
2018
The timing of sex in facultatively sexual organisms is critical to fitness, due to the differing demographic consequences of sexual vs. asexual reproduction. In addition to the costs of sex itself, an association of sex with the production of dormant life stages also influences the optimal use of sex, especially in environments where resting eggs are essential to survive unfavourable conditions. Here we document population dynamics and the occurrence of sexual reproduction in natural populations of Daphnia magna across their growing season. The frequency of sexually reproducing females and males increased with population density and with decreasing asexual clutch sizes. The frequency of sex…
Olfactory cues and the value of information : Voles interpret cues differently based on recent predator encounters
2018
Prey strategically respond to the risk of predation by varying their behavior while balancing the tradeoffs of food and safety. We present here an experiment that tests the way the same indirect cues of predation risk are interpreted by bank voles, Myodes glareolus, as the game changes through exposure to a caged weasel. Using optimal patch use, we asked wild-caught voles to rank the risk they perceived. We measured their response to olfactory cues in the form of weasel bedding, a sham control in the form of rabbit bedding, and an odor-free control. We repeated the interviews in a chronological order to test the change in response, i.e., the changes in the value of the information. We found…
EMI Worsening in a SMPS with Non-linear Inductor
2022
This paper is focused on the input current in a Switched Mode Power Supply (SMPS) in which the power inductor is exploited up to the saturation showing a non-linear behaviour. The input current exhibits a distortion due to the non-linearity. The electromagnetic interference (EMI) caused by the ripple at switching frequency, superimposed to the DC value of the input current, requires a suitable design of the input differential mode (DM) filter. The input current is analyzed both in the time and frequency domain for different operating conditions, and it is compared to a SMPS equipped with a traditional linear inductor.
Data from: Daphnia females adjust sex allocation in response to current sex ratio and density
2019
Cyclical parthenogenesis presents an interesting challenge for the study of sex allocation, as individuals’ allocation decisions involve both the choice between sexual and asexual reproduction, and the choice between sons and daughters. Male production is therefore expected to depend on ecological and evolutionary drivers of overall investment in sex, and those influencing male reproductive value during sexual periods. We manipulated experimental populations, and made repeated observations of natural populations over their growing season, to disentangle effects of population density and the timing of sex from effects of adult sex ratio on sex allocation in cyclically parthenogenetic Daphnia…
MutSa expression predicts a lower disease-free survival in malignant salivary gland tumors:an immunohistochemical study
2021
Appropriate DNA replication is vital to maintain cell integrity at the genomic level. Malfunction on DNA repair mechanisms can have implications related to tumor behavior. Our aim was to evaluate the expression of key complexes of the DNA mismatch-repair system MutS? (hMSH2-hMSH6) and MutS? (hMSH2-hMSH3) in a panel comprising the most common benign and malignant salivary gland tumors (SGT), and to determine their association with disease-free survival. Ten cases of normal salivary gland (NSG) and 92 of SGT (54 benign and 38 malignant) were retrieved. Immunohistochemistry was performed for hMSH2, hMSH3, hMSH6. Scanned slides were digitally analyzed based on the percentage of positive cells w…