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Wyniki wyszukiwania dla: QUANTUM CHEMICAL SIMULATIONS
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Connections between Mutually Unbiased Bases and Quantum Random Access Codes
PublikacjaWe present a new quantum communication complexity protocol, the promise--Quantum Random Access Code, which allows us to introduce a new measure of unbiasedness for bases of Hilbert spaces. The proposed measure possesses a clear operational meaning and can be used to investigate whether a specific number of mutually unbiased bases exist in a given dimension by employing Semi--Definite Programming techniques.
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Thermodynamical approach to quantifying quantum correlations
PublikacjaWe consider the amount of work which can be extracted from a heat bath using a bipartite state ρ shared by two parties. In general it is less then the amount of work extractable when one party is in possession of the entire state. We derive bounds for this “work deficit” and calculate it explicitly for a number of different cases. In particuar, for pure states the work deficit is exactly equal to the distillable entanglement of...
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Entangled Histories vs. the Two-State-Vector Formalism - Towards a Better Understanding of Quantum Temporal Correlations
PublikacjaThe Two-State-Vector formalism and the Entangled Histories formalism are attempts to betterunderstand quantum correlations in time. Both formalisms share some similarities, but they are notidentical, having subtle differences in their interpretation and manipulation of quantum temporalstructures. However, the main objective of this paper is to prove that, with appropriately definedscalar products, both formalisms can be...
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Quantum superadditivity in linear optics networks: Sending bits via multiple-access Gaussian channels
PublikacjaSuperadditivity effects of communication capacities are known in the case of discrete variable quantum channels. We describe the continuous variable analog of one of these effects in the framework of Gaussian multiple access channels (MACs). Classically, superadditivity-type effects are strongly restricted: For example, adding resources to one sender is never advantageous to other senders in sending their respective information...
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Remarkable visible-light induced hydrogen generation with ZnIn2S4 microspheres/CuInS2 quantum dots photocatalytic system
PublikacjaA new and active material in the form of ZnIn2S4 microspheres decorated by CuInS2 quantum dots have been obtained by hydrothermal method for the first time. The optimum amount of CuInS2 quantum dots (1.13 wt.%) introduced into rection medium during ZnIn2S4 microspheres synthesis increased the photocatalytic H2 generation rate by 2.5 times than that of bare ZnIn2S4 photocatalysis under visible light irradiation. This sample exhibited...
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Local hidden–variable models for entangled quantum states
PublikacjaWhile entanglement and violation of Bell inequalities were initially thought to be equivalent quantum phenomena, we now have different examples of entangled states whose correlations can be described by local hidden-variable models and, therefore, do not violate any of the Bell inequalities. We provide an up-to-date overview of the existing literature regarding local hidden-variable models for entangled quantum states, in both...
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Spin-Orbit Coupling Matrix Elements in the KRb Molecule
Dane BadawczeThe allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...
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At the Limits of Criticality-Based Quantum Metrology: Apparent Super-Heisenberg Scaling Revisited
PublikacjaWe address the question of whether the super-Heisenberg scaling for quantum estimation is indeed realizable. We unify the results of two approaches. In the first one, the original system is compared with its copy rotated by the parameter-dependent dynamics. If the parameter is coupled to the one-body part of the Hamiltonian, the precision of its estimation is known to scale at most as N−1 (Heisenberg scaling) in terms of the number...
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Quantum Steering Inequality with Tolerance for Measurement-Setting Errors: Experimentally Feasible Signature of Unbounded Violation
Publikacjauantum steering is a relatively simple test for proving that the values of quantum-mechanical measurement outcomes come into being only in the act of measurement. By exploiting quantum correlations, Alice can influence — steer — Bob ’ s physical system in a way that is impossible in classical mechanics, as shown by the violation of steering inequalities. Demonstrating this and similar quantum effects for systems of increasing size,...
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The photocurrent quantum efficiency dependence on the applied voltage in organic solar cells
PublikacjaWe demonstrate that our recently reported model (Szmytkowski 2007 J. Phys. D: Appl. Phys. 40 3352) of the photocurrent quantum efficiency in organic semiconductors explains the external quantum efficiency dependence on the electric field in organic solar cells. This effect can be explained by taking into account that the photogeneration of charge carriers occurs via the electron-hole pair dissociation and the space charge effects...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublikacjaRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Quantum structure in competing lizard communities
PublikacjaAlmost two decades of research on applications of the mathematical formalism of quantum theory as a modeling tool in domains different from the micro-world has given rise to many successful applications in situations related to human behavior and thought, more specifically in cognitive processes of decision-making and the ways concepts are combined into sentences. In this article, we extend this approach to animal behavior, showing...
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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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Grzegorz Boczkaj dr hab. inż.
Osoby -
Multi-criterion decision making in distributed systems by quantum evolutionary algorithms
PublikacjaDecision making by the AQMEA (Adaptive Quantum-based Multi-criterion Evolutionary Algorithm) has been considered for distributed computer systems. AQMEA has been extended by a chromosome representation with the registry of the smallest units of quantum information. Evolutionary computing with Q-bit chromosomes has been proofed to characterize by the enhanced population diversity than other representations, since individuals represent...
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Directed percolation effects emerging from superadditivity of quantum networks
PublikacjaEntanglement-induced nonadditivity of classical communication capacity in networks consisting of quantum channels is considered. Communication lattices consisting of butterfly-type entanglement-breaking channels augmented, with some probability, by identity channels are analyzed. The capacity superadditivity in the network is manifested in directed correlated bond percolation which we consider in two flavors: simply directed and...
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Rotational state-changing collisions of C2H− and C2N− anions with He under interstellar and cold ion trap conditions: A computational comparison
PublikacjaWe present an extensive range of quantum calculations for the state-changing rotational dynamics involving two simple molecular anions that are expected to play some role in the evolutionary analysis of chemical networks in the interstellar environments, C2H− (X1Σ+) and C2N− (X3Σ−), but for which inelastic rates are only known for C2H−. The same systems are also of direct interest in modeling selective photo-detachment experiments...
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Hybrid quantum-classical approach for atomistic simulation of metallic systems
PublikacjaThe learn-on-the-fly (LOTF) method [G. Csanyi et al., Phys. Rev. Lett. 93, 175503 (2004)] serves to seamlessly embed quantum-mechanical computations within a molecular-dynamics framework by continual local retuning of the potential's parameters so that it reproduces the quantum-mechanical forces. In its current formulation, it is suitable for systems where the interaction is short-ranged, such as covalently bonded semiconductors....
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Low-energy positron scattering from gas-phase tetrahydrofuran: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaIn this paper we report new quantum calculations of the dynamics for low-energy positrons interacting with gaseous molecules of tetrahydrofuran. The new quantum scattering cross sections are differential and integral cross sections at collision energies between 1.0 and 25.0 eV and include a careful treatment of the additional effects on the scattering process brought about by the permanent dipole moment of the target molecule....
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Complementarity between entanglement-assisted and quantum distributed random access code
PublikacjaCollaborative communication tasks such as random access codes (RACs) employing quantum resources have manifested great potential in enhancing information processing capabilities beyond the classical limitations. The two quantum variants of RACs, namely, quantum random access code (QRAC) and the entanglement-assisted random access code (EARAC), have demonstrated equal prowess for a number of tasks. However, there do exist specific...
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The adiabatic potentials of low-lying electronic states of the NaRb molecule
PublikacjaAdiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...
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Natural carbon-based quantum dots and their applications in drug delivery: A review
PublikacjaNatural carbon based quantum dots (NCDs) are an emerging class of nanomaterials in the carbon family. NCDs have gained immense acclamation among researchers because of their abundance, eco-friendly nature, aqueous solubility, the diverse functionality and biocompatibility when compared to other conventional carbon quantum dots (CDs).The presence of different functional groups on the surface of NCDs such as thiol, carboxyl, hydroxyl,...
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Distributed correlations and information flows within a hybrid multipartite quantum-classical system
PublikacjaUnderstanding the non-Markovian mechanisms underlying the revivals of quantum entanglement in the presence of classical environments is central in the theory of quantum information. Tentative interpretations have been given by either the role of the environment as a control device or the concept of hidden entanglement. We address this issue from an information-theoretic point of view. To this aim, we consider a paradigmatic tripartite...
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Quantum corrections to quasi-periodic solution of Sine-Gordon model and periodic solution of phi^4 model
PublikacjaAnalytical form of quantum corrections to quasi-periodic solution of Sine-Gordon model and periodic solution of phi^4 model is obtained through zeta function regularisation with account of all rest variables of a d-dimensional theory. Qualitative dependence of quantum corrections on parameters of the classical systems is also evaluated for a much broader class of potentials u(x) = b^2 f(bx) + C with b and C as arbitrary real constants
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Unbounded quantum advantage in communication complexity measured by distinguishability
PublikacjaCommunication complexity is a fundamental aspect of information science, concerned with the amount of communication required to solve a problem distributed among multiple parties. The standard quantification of one-way communication complexity relies on the minimal dimension of the communicated systems. In this paper, we measure the communication complexity of a task by the minimal distinguishability required to accomplish it,...
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Quantum-state transfer in spin chains via isolated resonance of terminal spins
PublikacjaWe propose a quantum-state transfer protocol in a spin chain that requires only the control of the spins at the ends of the quantum wire. The protocol is to a large extent insensitive to inhomogeneity caused by local magnetic fields and perturbation of exchange couplings. Moreover, apart from the free evolution regime, it allows one to induce an adiabatic spin transfer, which provides the possibility of performing the transfer...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Experimental certification of more than one bit of quantum randomness in the two inputs and two outputs scenario
PublikacjaOne of the striking properties of quantum mechanics is the occurrence of the Bell-type non-locality. They are a fundamental feature of the theory that allows two parties that share an entangled quantum system to observe correlations stronger than possible in classical physics. In addition to their theoretical significance, non-local correlations have practical applications, such as device-independent randomness generation, providing...
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A Comprehensive Experimental and Theoretical Study on the[{(η5-C5H5)2Zr[P(µ-PNEt2)2P(NEt2)2P]}2O Crystalline System
PublikacjaThe structure of tetraphosphetane zirconium complex C52H100N8OP10Zr21 was determined by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/c, with a = 19.6452(14), b = 17.8701(12), c = 20.7963(14)Å, α = γ = 90°, β = 112.953(7)°, V = 6722.7(8)Å3, Z = 4. The electronic structure of the organometallic complex has been characterized within the framework of Quantum Chemical Topology....
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Objectivity in a Noisy Photonic Environment through Quantum State Information Broadcasting
PublikacjaRecently, the emergence of classical objectivity as a property of a quantum state has been explicitly derived for a small object embedded in a photonic environment in terms of a spectrum broadcast form—a specific classically correlated state, redundantly encoding information about the preferred states of the object in the environment. However, the environment was in a pure state and the fundamental problem was how generic and robust...
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Dynamics of quantum entanglement
PublikacjaA model of discrete dynamics of entanglement of a bipartite quantum state is considered. It involves a global unitary dynamics of the system and periodic actions of local bistochastic or decaying channel. For initially pure states the decay of entanglement is accompanied by an increase of von Neumann entropy of the system. We observe and discuss revivals of entanglement due to unitary interaction of subsystems. For some mixed states...
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Multiacces quantum communication and product higher rank numerical range
PublikacjaIn the present paper we initiate the study of the product higher rank numerical range. The latter, being a variant of the higher rank numerical range, is a natural tool for study- ing a construction of quantum error correction codes for multiple access channels. We review properties of this set and relate it to other numerical ranges, which were recently introduced in the literature. Further, the concept is applied to the construction...
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Statistical properties of a modified standard map in quantum and classical regimes
PublikacjaWe present a model—a modified standard map. This model has interesting properties that allow quantum–classical correspondences to be studied. For some range of parameters in the classical phase space of this model, there exist large accelerator modes. We can create a family of maps that have large accelerator modes.
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Preparation and photocatalytic properties of BaZrO 3 and SrZrO 3 modified with Cu 2 O/Bi 2 O 3 quantum dots
PublikacjaIn this study, we report a novel method of BaZrO3 and SrZrO3 surface modification by two different types of quantum dots (QDs, Cu2O and Bi2O3), which improved the photocatalytic performance of the obtained materials under UV-Vis light irradiation. Pristine BaZrO3 and SrZrO3 were prepared by the hydrothermal method. The deposition of Cu2O- and Bi2O3-QDs was carried out by chemical reduction. The morphology of the nanoparticles was...
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Quantum dots in gas sensing a review
PublikacjaAir pollution becomes an increasing problem in the recent years. There is a need to develop more sensitive gas sensors. Much effort has been performed to develop different types of gas sensors, such as electrochemical sensors or polymer sensors. One of the most promising approaches to improve sensors performance is the application of the nanostructures as sensing materials. State of the art of quantum...
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Solution of coupled integral equations for quantum scattering in the presence of complex potentials
PublikacjaIn this paper, we present a method to compute solutions of coupled integral equations for quantum scattering problems in the presence of a complex potential. We show how the elastic and absorption cross sections can be obtained from the numerical solution of these equations in the asymptotic region at large radial distances.
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Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Tuning the ferromagnetic phase in the CDW compound SmNiC2 via chemical alloying
PublikacjaWe report a study on tuning the charge density wave (CDW) ferromagnet SmNiC2 to a weakly coupled superconductor by substituting La for Sm. X-ray diffraction measurements show that the doped compounds obey Vegard’s law, where La (Lu) alloying expands (shrinks) the lattice due to its larger (smaller) atomic size than Sm. In the series Sm1−xLaxNiC2, CDW transition (TCDW =148K) for SmNiC2 is gradually suppressed, while the ferromagnetic...
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublikacjaGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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Experimental and DFT insights into an eco-friendly photocatalytic system toward environmental remediation and hydrogen generation based on AgInS2 quantum dots embedded on Bi2WO6
PublikacjaBismuth tungstate (Bi2WO6) can work as a photocatalyst but suffers from rapid recombination of photogenerated charge carriers. Herein, density functional theory (DFT) simulations revealed that the formation of a thermodynamically stable AgInS2(112)/Bi2WO6(010) heterojunction could promote charge separation and enhance the photoactivity of Bi2WO6. To confirm these theoretical predictions, a new type of photocatalysts in the form...
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Hydrogen migration in formation of NH(A3Π) radicals via superexcited states in photodissociation of isoxazole molecules
PublikacjaFormation of the excited NH(A 3Π) free radicals in the photodissociation of isoxazole (C3H3NO) molecules has been studied over the 14-22 eV energy range using photon-induced fluorescence spectroscopy. The NH(A 3Π) is produced through excitation of the isoxazole molecules into higher-lying superexcited states. Observation of the NH radical, which is not a structural unit of the isoxazole molecule, corroborates the hydrogen atom...
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Convex set of quantum states with positive partial transpose analysed by hit and run algorithm
PublikacjaThe convex set of quantum states of a composite K×K system with positive partial transpose is analysed. A version of the hit and run algorithm is used to generate a sequence of random points covering this set uniformly and an estimation for the convergence speed of the algorithm is derived. For K >3 or K=3 this algorithm works faster than sampling over the entire set of states and verifying whether the partial transpose is positive....
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublikacjaAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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General paradigm for distilling classical key from quantum states
PublikacjaIn this paper, we develop a formalism for distilling aclassical key from a quantum state in a systematic way, expandingon our previous work on a secure key from bound entanglement(Horodecki et al., 2005). More detailed proofs, discussion, andexamples are provided of the main results. Namely, we demonstratethat all quantum cryptographic protocols can be recast in away which looks like entanglement theory, with the only changebeing...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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Design, Synthesis, and Enzymatic Evaluation of Novel ZnO Quantum Dot-Based Assay for Detection of Proteinase 3 Activity
PublikacjaHerein, the synthesis and application of functionalized quantum dot-based protease probes is described. Such probes are composed of nontoxic ZnO nanocrystals decorated by amino groups followed by linker and labeled peptide attachment. Spherical NH2-terminated ZnO quantum dots (QDs) with the average size ranging from 4 to 8 nm and strong emission centered at 530 nm were prepared using the sol−gel method. The fluorescence of ZnO...
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Decoherence-free communication over multiaccess quantum channels
PublikacjaIn this paper we consider decoherence-free communication over multiple access and k-user quantum channels. First, we concentrate on a hermitian unitary noise model U for a two-access bi-unitary channel and show that in this case a decoherence-free code exists if the space of Schmidt matrices of an eigensubspace of U exhibits certain properties of decomposability. Then, we show that our technique is also applicable for generic random unitary...
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Low-energy positron scattering from gas-phase pyrimidine: A quantum treatment of the dynamics and a comparison with experiments
PublikacjaWe are reporting detailed quantum scattering calculations that describe the diffusion of a beam of low-energy positrons interacting with the pyrimidine target as a gas-phase partner. The calculations have employed an essentially ab initio model for the short-range correlation interaction and for the electrostatic interaction of an impinging positron and the electron+nuclear structure of the target molecule at its equilibrium geometry.
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Sharp transitions in low-number quantum dots Bayesian magnetometry
PublikacjaWe consider Bayesian estimate of static magnetic field, characterized by a prior Gaussian probability distribution, in systems of a few electron quantum dot spins interacting with infinite temperature spin environment via hyperfine interaction. Sudden transitions among optimal states and measurements are observed. Usefulness of measuring occupation levels is shown for all times of the evolution, together with the role of entanglement...
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A general approach to study molecular fragmentation and energy redistribution after an ionizing event
PublikacjaWe propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways. This approach successfully reproduces the relative intensity of the different fragments as a function of the internal energy of the system in photoelectron–photoion coincidence experiments and...