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Search results for: LOCALIZED WANNIER FUNCTIONS
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Open Research DataThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublicationWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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Splice variants of mitofusin 2 shape the endoplasmic reticulum and tether it to mitochondria
PublicationIn eukaryotic cells, different organelles interact at membrane contact sites stabilized by tethers. Mitochondrial mitofusin 2 (MFN2) acts as a membrane tether that interacts with an unknown partner on the endoplasmic reticulum (ER). In this work, we identified the MFN2 splice variant ERMIT2 as the ER tethering partner of MFN2. Splicing of MFN2 produced ERMIT2 and ERMIN2, two ER-specific variants. ERMIN2 regulated ER morphology,...
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TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
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Orthogonality relations for the associated Legendre functions of imaginary order
PublicationOrthogonality relations for the associated Legendre functions of imaginary order are derived. They are expressed in terms of the Dirac delta function. The method is based on some known properties of the associated Legendre functions and the Dirac delta distribution. A special case of one of the relations has appeared in some recent applications.
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Functions of Language
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Localized impedance measurements of AA2024 and AA2024-T3 performed by means of AFM in contact mode
PublicationPurpose: The purpose of this paper is to present the results of an atomic force microscopy (AFM) based approach to local impedance spectroscopy (LIS) measurement performed on AA2024 and AA2024-T3 aluminium alloys. Design/methodology/approach: AFM-LIS measurements were performed ex-situ without the electrolyte environment, so in fact the electrical not electrochemical impedance was obtained. Findings: Relative local impedance values...
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Photovoltaic phenomena in devices with perfluorozincphthalocyanine layer
PublicationThe course of photovoltaic phenomenon in organic photovoltaic cells utilizing thin layers of perfluorozincphthalocyanine was studied in few single and planar bilayer configurations. Mechanisms of photogeneration and recombination of free charge carriers were determined and active interfaces were localized. In case of single layer cells these interfaces were located at the front electrode/F16ZnPc junctions, whereas photogeneration...
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On the influence of a surface roughness on propagation of anti-plane short-length localized waves in a medium with surface coating
PublicationWe discuss the propagation of localized surface waves in the framework of the linear Gurtin–Murdoch surface elasticity and taking into account a roughness of a free boundary. We derive a boundary-value problem for anti-plane motions with curvilinear boundary and surface stresses. Using the asymptotic technique developed earlier, we obtain the form of a localized wave and analyze its amplitude evolution. As the main result we present...
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INTEGRAL TRANSFORMS AND SPECIAL FUNCTIONS
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Macroeconomic functions of the Russian stock market
PublicationThe purpose of this article is to present the structure of the stock market in the Russian Federation and the significance of this part of national financial system for the whole economy, particularly the degree of main macroeconomic functions fulfillment. First part of the text includes an overview of the main theoretical concepts linked with the stock market roles as well as a brief description of results of selected studies...
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Integrity level verification for safety-related functions
PublicationThis article describes methods for safety integrity level (SIL) verification of safety-related functions with regard to probabilistic criteria given international standards IEC 61508 and IEC 61511. These functions are to be realized using the electrical, electronic and programmable electronic (E/E/PE) systems or safety instrumented systems (SIS). Some methods are proposed for quantitative probabilistic modelling taking into account...
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SELECTION OF DIAGNOSTIC FUNCTIONS IN A WHEELED TRACTOR
PublicationIn a classical approach to damage diagnosis, the technical condition of an analyzed machine is identified based on the measured symptoms, such as performance, thermal state or vibration parameters. In wheeled tractor the fundamental importance has monitoring and diagnostics during exploitation concerning technical inspection and fault element localizations. The main functions of a diagnostic system are: monitoring tractor components...
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A Dirac delta-type orthogonality relation for the on-the-cut generalized associated Legendre functions of the first kind with imaginary second upper indices
PublicationThe orthogonality relation for the on-the-cut generalized associated Legendre functions of the first kind with imaginary second upper indices is evaluated in a closed form. It is found to be proportional to a sum of two terms, both depending on the second upper indices and containing the Dirac delta distribution.
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Localized anharmonic rattling of Al atoms in VAl10.1
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An orthogonality relation for the Whittaker functions of the second kind of imaginary order
PublicationPrzeprowadzono dowód ortogonalności funkcji Whittakera drugiego rodzaju rzędu urojonego. Użyto metody analogicznej do tej, którą zaprezentowano we wcześniejszej pracy tych samych autorów [J. Math. Anal. Appl. 365 (2010) 195-197], poświęconej funkcjom Macdonalda rzędu urojonego.
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Behavioral and Brain Functions
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Development of cooperation in localized cooperation networks: A comparative study of cluster organizations and technology parks
PublicationThe main aim of the paper is to analyze the level of development of cooperative relationships in localized cooperation networks – among enterprises associated in cluster organizations and park tenants. The author reports the findings from the quantitative study carried out in the selected cluster organizations and technology parks functioning in Poland. The basic method of data collection was a survey questionnaire. The research...
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Termination functions for evolutionary path planning algorithm
PublicationIn this paper a study of termination functions (stop criterion) for evolutionary path planning algorithm is presented. Tested algorithm is used to determine close to optimal ship paths in collision avoidance situation. For this purpose a path planning problem is defined. A specific structure of the individual path and fitness function is presented. For the simulation purposes a close to real tested environment is created. Five...
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Anisotropic Orlicz–Sobolev spaces of vector valued functions and Lagrange equations
PublicationIn this paper we study some properties of anisotropic Orlicz and Orlicz–Sobolev spaces of vector valued functions for a special class of G-functions. We introduce a variational setting for a class of Lagrangian Systems. We give conditions which ensure that the principal part of variational functional is finitely defined and continuously differentiable on Orlicz–Sobolev space.
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Some integrals and series involving the Gegenbauer polynomials and the Legendre functions on the cut (-1,1)
PublicationZaprezentowano metode obliczenia dwóch całek oznaczonych zawierających wielomiany Gegenbauera. Wynik wykorzystano do znalezienia sum czterech szeregów o wyrazach zawierających wielomiany Gegenbauera oraz funkcje Legendre'a (pierwszego lub drugiego rodzaju) na odcinku (-1,1).
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The properties, functions and use of selenium compounds in living organisms
PublicationSelenium occurs in the environment in inorganic and organic compounds. For many years it was regarded as a toxic element, causing numerous illnesses and diseases. But research in the last 50 years has revealed a "bright side" to this element, especially as a component of selenoproteins, selenium makes a significant contribution to the health of humans and animals. The selenium content in an organism depends on its concentration...
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Safety integrity level verification for safety-related functions with security aspects
PublicationThe article is devoted some important issues of the functional safety analysis, in particular the safetyintegrity level (SIL) verification of safety functions to be implemented within the distributed controland protection systems with regard to cyber security aspects. The procedure for functional safety man-agement includes hazard identification, risk analysis and assessment, specification of overall safetyrequirements and definition...
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Technical Limitations in Merging Secular and Sacred Functions in Monumental Churches
PublicationThe abandonment of churches and their adaptation for secular purposes is a current subject in Europe and worldwide. Most cases involve objects that were desacralized and then rebuilt as a whole object for alternative functions. Thus far, the merging of secular and sacred functions in one monumental Catholic church has not raised any issues. The paper describes the case of St. Catherine’s Church in Gdansk, Poland, where sacred function...
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Localized adiposity - Male, 67 - Tissue image [12060630017623531]
Open Research DataThis is the histopathological image of HEART, MEDIASTINUM, AND PLEURA tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Localized adiposity - Male, 67 - Tissue image [12060630017622931]
Open Research DataThis is the histopathological image of HEART, MEDIASTINUM, AND PLEURA tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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How Can We Identify Electrophysiological iEEG Activities Associated with Cognitive Functions?
PublicationElectrophysiological activities of the brain are engaged in its various functions and give rise to a wide spectrum of low and high frequency oscillations in the intracranial EEG (iEEG) signals, commonly known as the brain waves. The iEEG spectral activities are distributed across networks of cortical and subcortical areas arranged into hierarchical processing streams. It remains a major challenge to identify these activities in...
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Performance Evaluation of Control Plane Functions in ASON/GMPLS Architecture
PublicationIt is assumed that demands of information society could be satisfied by architecture ASON/GMPLS comprehended as Automatically Switched Optical Network (ASON) with Generalized Multi-Protocol Label Switching (GMPLS) protocols. Introduction this solution must be preceded performance evaluation to guarantee society expectations. Practical realization is expensive and simulations models are necessary to examine standardized propositions....
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Wavelet filtering of signals without using model functions
PublicationThe effective wavelet filtering of real signals is impossible without determining their shape. The shape of a real signal is related to its wavelet spectrum. For shape analysis, a continuous color wavelet spectrogram of signal level is often used. The disadvantage of continuous wavelet spectrogram is the complexity of analyzing a blurry color image. A real signal with additive noise strongly distorts the spectrogram based on continuous...
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ANALYSIS OF POSSIBILITIES FOR THE USE OF VOLUME-DELAY FUNCTIONS IN THE PLANNING MODULE OF THE TRISTAR SYSTEM
PublicationTravel time is a measure commonly used for traffic flow modelling and traffic control. It also helps to evaluate the quality of traffic control systems in urban areas. Traffic control systems that use traffic models to predict changes and disruptions in vehicle flows have to use vehicle speed-prediction models. Travel time estimation studies the effects of traffic volumes on a street section at an average speed. The TRISTAR Integrated...
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Journal of Inequalities and Special Functions
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CyberEye: New Eye-Tracking Interfaces for Assessment and Modulation of Cognitive Functions beyond the Brain
PublicationThe emergence of innovative neurotechnologies in global brain projects has accelerated research and clinical applications of BCIs beyond sensory and motor functions. Both invasive and noninvasive sensors are developed to interface with cognitive functions engaged in thinking, communication, or remembering. The detection of eye movements by a camera offers a particularly attractive external sensor for computer interfaces to monitor,...
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On the derivatives $\partial^{2}P_{\nu}(z)/\partial\nu^{2}$ and $\partial Q_{\nu}(z)/\partial\nu$ of the Legendre functions with respect to their degrees
PublicationWe provide closed-form expressions for the degree-derivatives $[\partial^{2}P_{\nu}(z)/\partial\nu^{2}]_{\nu=n}$ and $[\partial Q_{\nu}(z)/\partial\nu]_{\nu=n}$, with $z\in\mathbb{C}$ and $n\in\mathbb{N}_{0}$, where $P_{\nu}(z)$ and $Q_{\nu}(z)$ are the Legendre functions of the first and the second kind, respectively. For $[\partial^{2}P_{\nu}(z)/\partial\nu^{2}]_{\nu=n}$, we find that % \begin{displaymath} \frac{\partial^{2}P_{\nu}(z)}{\partial\nu^{2}}\bigg|_{\nu=n} =-2P_{n}(z)\Li_{2}\frac{1-z}{2}+B_{n}(z)\ln\frac{z+1}{2}+C_{n}(z), \end{displaymath} % where...
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Offsetting, relations, and blending with perturbation functions
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Melatonin in the skin: synthesis, metabolism and functions
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MESOSCALE FUNCTIONS OF GPS SLANT DELAY
PublicationThe paper presents a computer module for GPS slant delay determination using data from COAMPS (Coupled Ocean/Atmosphere Mesoscale Prediction System) mesoscale non-hydrostatic model of the atmosphere which is run on IA64 Feniks computer cluster in the Department of Civil Engineering and Geodesy of the Military University of Technology. The slant delay is the result of integrating the ray (eikonal) equation for the spatial function...
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Single-phase power electronics transformer with active functions for smart grid
PublicationThis paper presents the control of one cell of a modular single-phase power electronics transformer with active functions for meeting the smart grid concept. In this way, the converter could be used not only as a conventional transformer but also for grid such as reactive power, harmonic elimination and energy storage. The topology of the cell is composed by a bidirectional converter with three stages: a half bridge in the input...
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The human core exosome interacts with differentially localized processive RNases: hDIS3 and hDIS3L
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Automotive Validation Functions for On-line Test Evaluation of Hybrid Real-time Systems
PublicationThe aim of this paper is to present the means of black-box on-line test evaluation for hybrid real-time systems. The described procedures can be used for the model-based testing process so as to improve its effectiveness. In particular, intelligent automotive validation functions are considered, which are divided into different types depending on the nature of the evaluated issue. All provided definitions are specified on the meta-model...
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Application of sliding switching functions in backstepping based speed observer of induction machine
PublicationThe paper presents an analysis of the speed observer which is based on the backstepping and sliding mode approach. The speed observer structure is based on the extended mathematical model of an induction machine. The observer structure is based on the measured phase stator currents and transformed to ( αβ ) coordinate system. The stator voltage vector components are treated as known values. Additionally, such an observer structure...
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Variational principles for bound states of Schrödinger and Dirac equations allowing the use of discontinuous trial functions
PublicationWe present systematic constructions of variational principles for energies of bound states of the Schroedinger and Dirac equations. The principles allow the use of discontinuous trial functions. The method employed is based on a generalized Lagrange procedure. Relationships between our variational principles and those available in the literature are established.
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Modelling of residential sales price with kriging using different distance metrics in different correlation functions
PublicationThe modelling and estimation of sales prices based on economical conditions are important for housing sector especially in developing countries. Analysts are focused on the subject to analyze price movements and estimate the future trend of the sales prices for housing sector. In this study, we tried to generate a robust and efficient model related to the subject. Firstly, we investigated economic variables affecting housing sales...
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Airfoil Design Under Uncertainty Using Non-Intrusive Polynomial Chaos Theory and Utility Functions
PublicationFast and accurate airfoil design under uncertainty using non-intrusive polynomial chaos (NIPC) expansions and utility functions is proposed. The NIPC expansions provide a means to efficiently and accurately compute statistical information for a given set of input variables with associated probability distribution. Utility functions provide a way to rigorously formulate the design problem. In this work, these two methods are integrated...
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Localized impedance measurements of AA2024 and AA2024‐T3 performed by means of AFM in contact mode
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Steroidogenesis in the skin: Implications for local immune functions
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CRH functions as a growth factor/cytokine in the skin
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Comment on the orthogonality of the Macdonald functions of imaginary order
PublicationPrzeprowadzono dowód ortogonalności funkcji Macdonalda z urojonym indeksem. Zastosowana metoda jest znacznie prostsza od innych prezentowanych do tej pory w literaturze.