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Katedra Fizyki Teoretycznej i Informatyki Kwantowej
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wszystkich: 402
Katalog Publikacji
Rok 2019
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublikacjaThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Excitation of Non-Wave Modes by Sound of Arbitrary Frequency in a Chemically Reacting Gas
PublikacjaThe nonlinear phenomena in the field of high intensity sound propagating in a gas with a chemical reaction, are considered. A chemical reaction of A → B type is followed by dispersion and attenuation of sound which may be atypical during irreversible thermodynamic processes under some conditions. The first and second order derivatives of heat produced in the chemical reaction evaluated at the equilibrium temperature, density and...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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Impact of Boundary Conditions on Acoustic Excitation of EntropyPerturbations in a Bounded Volume of Newtonian Gas
PublikacjaExcitation of the entropy mode in the field of intense sound, that is, acoustic heating, is theoreticallyconsidered in this work. The dynamic equation for an excess density which specifies the entropy mode,has been obtained by means of the method of projections. It takes the form of the diffusion equation withan acoustic driving force which is quadratically nonlinear in the leading order. The diffusion coefficient isproportional...
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Influence of orientational disorder on the optical absorption properties in hybrid metal‐halide perovskite CH3NH3PbI3. A combined DFT/TD‐DFT and experimental study.
PublikacjaAn experimental and theoretical investigation is reported to analyze the relation between the structural and absorption properties of CH3NH3PbI3 in the tetragonal phase. More than 3000 geometry optimizations were performed in order to reveal the structural disorder and to identify structures with the lowest energies. The electronic structure calculations provide an averaged band gap of 1.674 eV, which is in excellent agreement...
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Low-energy positron scattering from gas-phase benzene
PublikacjaIn this paper we are presenting calculations of the elastic cross section of positrons with gas-phase benzene for the energy range from 0.25 eV to 9.0 eV. The calculations are done with the molecular R-matrix method for positron-scattering from poly-atomic molecules using a scaling factor to scale the electron-positron interaction. The scaling factor influences the position of the poles of the R-matrix. We adjust the scaling factor...
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MAGNETOACOUSTIC HEATING AND STREAMING IN A PLASMA WITH FINITE ELECTRICAL CONDUCTIVITY
PublikacjaNonlinear effects of planar and quasi-planar magnetosound perturbations are discussed. Plasma is assumed to be an ideal gas with a finite electrical conductivity permeated by a magnetic filed orthogonal to the trajectories of gas particles. the excitation of non-wave modes in the filed of intense magnetoacoustic perturbations, i.e., magnetoaciustic heating and streaming, is discussed. The analysis includes a derivation if instantaneous...
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Nonlinear Interaction of Modes in a Planar Flow of a Gas with Viscous and Thermal Attenuation
PublikacjaThe nonlinear interaction of wave and non-wave modes in a gas planar flow are considered. Attention is mainly paid to the case when one sound mode is dominant and excites the counter-propagating sound mode and the entropy mode. The modes are determined by links between perturbations of pressure, density, and fluid velocity. This definition follows from the linear conservation equations in the differential form and thermodynamic...
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Propagation of initially sawtooth periodic and impulsive signals in a quasi-isentropic magnetic gas
PublikacjaThe characteristics of propagation of sawtooth periodic and impulsive signals at a transducer are analytically studied in this work. A plasma under consideration is motionless and uniform at equilibrium, and its perturbations are described by a system of ideal magnetohydrodynamic equations. Some generic heating/cooling function, which in turn depends on equilibrium thermodynamic parameters, may destroy adiabaticity of a flow and...
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Pupil detection supported by Haar feature based cascade classifier for two-photon vision examinations
PublikacjaThe aim of this paper is to present a novel method, called Adaptive Edge Detection (AED), of extraction of precise pupil edge coordinates from eye image characterized by reflections of external illuminators and laser beams. The method is used for monitoring of pupil size and position during psychophysical tests of two-photon vision performed by dedicated optical set-up. Two-photon vision is a new phenomenon of perception of short-pulsed...
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Reexamination of the decoherence of spin registers
PublikacjaWe revisit the decoherence process of a multiqubit register interacting with a thermal bosonic bath. We generalize the previous studies by considering not only the register’s behavior but also a part of its environment. In particular, we are interested in information flow from the register to the environment, which we describe using recently introduced multipartite quantum state structures called spectrum broadcast structures....
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Structure, luminescent properties and FDTD simulation of TeO2-BaO-Bi2O3-Ag:Ln3+ glass-ceramics system
PublikacjaTeO2-BaO-Bi2O3-Ag glass systems (TBB) co-doped with terbium and europium ions have been successfully synthesized through conventional melt-quenching technique. Heat treatment procedure at 350 °C has been conducted in order to synthesize silver nanoparticles embedded in TBB glass matrix. Structural measurements involved XRD studies that revealed no crystallization of glass structure after heat treatment at elevated temperatures....
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Swapping Space for Time: An Alternative to Time-Domain Interferometry
PublikacjaYoung's double-slit experiment [1] requires two waves produced simultaneously at two different points in space. In quantum mechanics the waves correspond to a single quantum object, even as complex as a big molecule. An interference is present as long as one cannot tell for sure which slit is chosen by the object. The more we know about the path, the worse the interference. In the paper we show that quantum mechanics allows for...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublikacjaIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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Theoretical studies of fragmentation processes of neutral and ionized furan molecule
PublikacjaThis PhD thesis focuses on the fragmentation mechanism of the furan molecule in the gas phase. The approach taken in this work comprised of three theoretical methodologies considering the dynamical, energetical and entropic aspects of the studied process. First, molecular dynamics simulations were performed. Next, the potential energy surfaces were explored at the DFT/B3LYP level of theory. Finally, a new statistical Microcanonical...
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Time travel without paradoxes: Ring resonator as a universal paradigm for looped quantum evolutions
PublikacjaA ring resonator involves a scattering process where a part of the output is fed again into the input. The same formal structure is encountered in the problem of time travel in a neighborhood of a closed timelike curve (CTC). We know how to describe quantum optics of ring resonators, and the resulting description agrees with experiment. We can apply the same formal strategy to any looped quantum evolution, in particular to the...
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Waves Along Fractal Coastlines: From Fractal Arithmetic to Wave Equations
PublikacjaBeginning with addition and multiplication intrinsic to a Koch-type curve, we formulate and solve wave equation describing wave propagation along a fractal coastline. As opposed to examples known from the literature, we do not replace the fractal by the continuum in which it is embedded. This seems to be the first example of a truly intrinsic description of wave propagation along a fractal curve. The theory is relativistically...
Rok 2020
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A Loophole of All ‘Loophole-Free’ Bell-Type Theorems
PublikacjaBell’s theorem cannot be proved if complementary measurements have to be represented by random variables which cannot be added or multiplied. One such case occurs if their domains are not identical. The case more directly related to the Einstein–Rosen–Podolsky argument occurs if there exists an ‘element of reality’ but nevertheless addition of complementary results is impossible because they are represented by elements from different...
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Determination of energy-transfer distributions in ionizing ion-molecule collisions
PublikacjaThe main objective of this study is to determine the energy transfer occuring in ion-molecule collisions. In order to solve this problem, we followed two approaches; the first one by validating a purely experimental method and the second one by testing a new theoretical model M3C (Microcanonical Metropolis Monte Carlo).