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Search results for: QUANTUM CHEMISTRY SIMULATIONS
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Quantum entanglement
PublicationAll our former experience with application of quantum theory seems to say that what is predicted by quantum formalism must occur in the laboratory. But the essence of quantum formalism-entanglement, recognized by Einstein, Podolsky, Rosen, and Schrödinger-waited over 70 years to enter laboratories as a new resource as real as energy. This holistic property of compound quantum systems, which involves nonclassical correlations between...
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Green analytical chemistry: Social dimension and teaching
PublicationGreen Analytical Chemistry (GAC) is the idea which every analytical chemist should be familiar of. Due to continuous improvement in the subject both from the aspects of theory and experimentation, the dynamic way analytical chemistry studies are evolving in the frame of chemistry degrees should not be surprising. Recently, many efforts have been made in order to include Green Chemistry principles to Education, also in the field...
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Blurred quantum Darwinism across quantum reference frames
PublicationQuantum Darwinism describes objectivity of quantum systems via their correlations with their environment--information that hypothetical observers can recover by measuring the environments. However, observations are done with respect to a frame of reference. Here, we take the formalism of [Giacomini, Castro-Ruiz, & Brukner. Nat Commun 10, 494 (2019)], and consider the repercussions on objectivity when changing quantum reference...
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Metrics for green analytical chemistry
PublicationGreen analytical chemistry, although not being a new concept, does not have a greenness metrics system. Green chemistry metrics are not suitable for analytical procedure assessment because they often refer to the mass of the product. Some efforts have been made to develop suitable metrics for analytical chemistry. Some are simple to use but do not cover all aspects of analytical methods’ environmental impact. Others are more comprehensive...
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Quantum randomness protected against detection loophole attacks
PublicationDevice and semi-device-independent private quantum randomness generators are crucial for applications requiring private randomness. However, they are vulnerable to detection inefficiency attacks and this limits severely their usage for practical purposes. Here, we present a method for protecting semi-device-independent private quantum randomness generators in prepare-and-measure scenarios against detection inefficiency attacks....
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Anomalous decay of quantum correlations of quantum-dot qubits
PublicationWe study the evolution of quantum correlations, quantified by the geometric discord, of two excitonic quantum-dot qubits under the influence of the phonon environment. We show that the decay of these correlations differs substantially from the decay of entanglement. Instead of displaying sudden-death-type behavior, the geometric discord shows a tendency to undergo transitions between different types of decay, is sensitive to nonlocal...
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History and Milestones of Green Analytical Chemistry
PublicationDue to the increased environmental consciousness, Green Analytical Chemistry (GAC) is an important concept steadily gaining popularity, as its implementation facilitates the decrease the detrimental effect analytical chemistry methodologies may have on the environment. In this chapter, a brief overview of the history of Green Analytical Chemistry (GAC) and its milestones was given. Emphasis has been put on the beginnings of green...
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Quantum Coherence as a Resource
PublicationThe coherent superposition of states, in combination with the quantization of observables, represents one of the most fundamental features that mark the departure of quantum mechanics from the classical realm. Quantum coherence in many-body systems embodies the essence of entanglement and is an essential ingredient for a plethora of physical phenomena in quantum optics, quantum information, solid state physics, and nanoscale thermodynamics....
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublicationThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Green analytical chemistry as an integral part of sustainable education development
PublicationGreen chemistry is an important way of thinking in the field of chemistry and aims to conduct processes in accordance with the principles of sustainable development. It is the application of a wide range of principles that minimize the impact of both chemical processes and products on the environment. And what about analytical chemistry? Without a doubt, analytical chemistry plays an important role in the sustainable development...
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Quantum entanglement in time
PublicationIn this paper we present a concept of quantum entanglement in time in a context of entangled consistent histories. These considerations are supported by presentation of necessary tools closely related to those acting on a space of spatial multipartite quantum states. We show that in similarity to monogamy of quantum entanglement in space, quantum entanglement in time is also endowed with this property for a particular history....
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Purely quantum superadditivity of classical capacities of quantum multiple access channels
PublicationWe are studying classical capacities of quantum memoryless multiaccess channels in geometric terms and we are revealing a break of additivity of the Holevo-like capacity. This effect is a purely quantum mechanical one, since, as we point out, the capacity regions of all classical memoryless multiaccess channels are additive. It is the first such effect revealed in the field of classical information transmission via quantum channels.
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Quantum origins of objectivity
PublicationIn spite of all of its successes, quantum mechanics leaves us with a central problem: How does nature create a bridge from fragile quanta to the objective world of everyday experience? Here we find that a basic structure within quantum mechanics that leads to the perceived objectivity is a so-called spectrum broadcast structure. We uncover this based on minimal assumptions, without referring to any dynamical details or a concrete...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: III. Selection of X@C60 Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Trapped Neutral Atom Quantum Computing Devices
PublicationThe selection of guest atoms X of X@C60 MBBs for TBN of trapped neutral atom quantum computing devices is reported. Assuming the all-optical quantum computing as a final target stage, the two criteria are most important: the charge q accumulated on the C60 host must be as low as possible, and the atom X must have one or more available excited states within the band falling into the low energy window of neutral C60 molecule electronic...
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Executing Multiple Simulations in the MERPSYS Environment
PublicationThe chapter investigates the steps necessary to perform a simulation instance in the MERPSYS environment and discusses potential limitations in case when vast numbers of simulations are required. An extended architecture is proposed which includes a JMS-based simulation queue and multiple distributed simulators, overcoming the potential bottlenecks. The chapter introduces also methods for preparing suites of multiple simulations...
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Green analytical chemistry : theory and practice
PublicationThis tutorial review summarises the current state of green analytical chemistry with special emphasis on environmentally friendly sample preparation techniques. Green analytical chemistry is a part of the sustainable development concept; its history and origins are described. Miniaturisation of analytical devices and shortening the time elapsing between performing analysis and obtaining reliable analytical results are important...
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Quantum security and theory of decoherence
PublicationWe sketch a relation between two crucial, yet independent, fields in quantum information research, viz. quantum decoherence and quantum cryptography. We investigate here how the standard cryptographic assumption of shielded laboratory, stating that data generated by a secure quantum device remain private unless explicitly published, is disturbed by the einselection mechanism of quantum Darwinism explaining the measurement process...
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Direct chromatographic methods in the context of green analytical chemistry
PublicationWe review analytical protocols based on gas and liquid chromatography (GC and LC), but involving no sample preparation.Green analytical chemistry seeks to minimize negative impacts of analytical chemistry. Direct analytical methods ideally fulfillthis requirement, as they preclude sample preparation - the most polluting step of the analytical procedure.We describe examples of GC methodologies for environmental and food analysis...
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Hybrid no-signaling-quantum correlations
PublicationFundamental investigations in non-locality have shown that while the no-signaling principle alone is not sufficient to single out the set of quantum non-local correlations, local quantum mechanics and no-signaling together exactly reproduce the set of quantum correlations in the two-party Bell scenario. Here, we introduce and study an intermediate hybrid no-signaling quantum set of non-local correlations that we term HNSQ in the...
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The role of analytical chemistry in the study of the Anthropocene
PublicationThe term “Anthropocene” refers to not yet formalized epoch of geologic time during which geologic processes have been dominated by the human impact. This impact takes on many forms. Biological, physical and chemical changes to the Earth System caused by anthropogenic activity are recorded in natural archives either as new fossil assemblages (neobiota), anthropogenic deposits or a wide variety of pollutants emitted to the environment....
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The symmetric extendibility of quantum states
PublicationStudies on the symmetric extendibility of quantum states have become particularly important in the context of the analysis of one-way quantum measures of entanglement, and the distillability and security of quantum protocols. In this paper we analyze composite systems containing a symmetric extendible part, with particular attention devoted to the one-way security of such systems. Further, we introduce a new one-way entanglement...
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Direct detection of quantum entanglement
PublicationBasing on positive maps separability criterion we propose the experimentally viable, direct detection of quantum entanglement. It is efficient and does not require any a priori knowledge about the state. For two qubits it provides a sharp (i.e., “if and only if”) separability test and estimation of amount of entanglement. We view this method as a new form of quantum computation, namely, as a decision problem with quantum data structure.
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Quantum privacy witness
PublicationWhile it is usually known that the mean value of a single observable is enough to detect entanglement or its distillability, the counterpart of such an approach in the case of quantum privacy has been missing. Here we develop the concept of a privacy witness, i.e., a single observable that may detect the presence of the secure key even in the case of bound entanglement. Then we develop the notion of secret-key estimation based...
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Multiacces quantum communication and product higher rank numerical range
PublicationIn 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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Semi-definite programming and quantum information
PublicationThis paper presents a comprehensive exploration of semi-definite programming (SDP) techniques within the context of quantum information. It examines the mathematical foundations of convex optimization, duality, and SDP formulations, providing a solid theoretical framework for addressing optimization challenges in quantum systems. By leveraging these tools, researchers and practitioners can characterize classical and quantum correlations,...
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Superadditivity of two quantum information resources
PublicationEntanglement is one of the most puzzling features of quantum theory and a principal resource for quantum information processing. It is well known that in classical information theory, the addition of two classical information resources will not lead to any extra advantages. On the contrary, in quantum information, a spectacular phenomenon of the superadditivity of two quantum information resources emerges. It shows that quantum...
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Dynamical objectivity in quantum Brownian motion
PublicationClassical objectivity as a property of quantum states —a view proposed to explain the observer-independent character of our world from quantum theory, is an important step in bridging the quantum-classical gap. It was recently derived in terms of spectrum broadcast structures for small objects embedded in noisy photon-like environments. However, two fundamental problems have arisen: a description of objective motion and applicability...
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Structure of the Resource Theory of Quantum Coherence
PublicationQuantum coherence is an essential feature of quantum mechanics which is responsible for the departure between the classical and quantum world. The recently established resource theory of quantum coherence studies possible quantum technological applications of quantum coherence, and limitations that arise if one is lacking the ability to establish superpositions. An important open problem in this context is a simple characterization...
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Consistency of Quantum Computation and the Equivalence Principle.
PublicationThe equivalence principle, being one of the building blocks of general relativity, seems to be crucial for analysis of quantum effects in gravity. In this paper we consider the relation between the equivalence principle and the consistency of quantum information processing in gravitational field. We propose an analysis with a looped evolution consisting of steps both in the gravitational field and in the accelerated reference frame....
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Long-distance quantum communication over noisy networks without long-time quantum memory
PublicationThe problem of sharing entanglement over large distances is crucial for implementations of quantum cryptography. A possible scheme for long-distance entanglement sharing and quantum communication exploits networks whose nodes share Einstein-Podolsky-Rosen (EPR) pairs. In Perseguers et al. [Phys. Rev. A 78, 062324 (2008)] the authors put forward an important isomorphism between storing quantum information in a dimension D and transmission...
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The decay of quantum correlations between quantum dot spin qubits and the characteristics of its magnetic-field dependence
PublicationWe address the question of the role of quantum correlations beyond entanglement in the context of quantum magnetometry. We study the evolution of the rescaled variant of the geometric quantum discord of two electron-spin qubits interacting with an environment of nuclear spins via the hyperfine interaction. We have found that quantum correlations display a strong magnetic-field sensitivity which can be utilized for decoherence-driven...
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No Quantum Realization of Extremal No-Signaling Boxes
PublicationThe study of quantum correlations is important for fundamental reasons as well as for quantum communication and information processing tasks. On the one hand, it is of tremendous interest to derive the correlations produced by measurements on separated composite quantum systems from within the set of all correlations obeying the no-signaling principle of relativity, by means of information-theoretic principles. On the other hand,...
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The 12 principles of green analytical chemistry and the SIGNIFICANCE mnemonic of green analytical practices
PublicationThe current rapid development of green analytical chemistry (GAC) requires clear, concise guidelines in the form of GAC principles that will be helpful in greening laboratory practices. The existing principles of green chemistry and green engineering need revision for their use in GAC because they do not fully meet the needs of analytical chemistry. In this article we propose a set of 12 principles consisting of known concepts...
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Green analytical chemistry metrics: A review
PublicationGreen analytical chemistry encourages reducing the use of toxic chemicals/reagents, using energy-efficient equipment, and generating minimal waste. The recent trends in analytical method development focus on the miniaturization of the sample preparation devices, the development of solventless or solvent-minimized extraction techniques, and the utilization of less toxic solvents. The twelve principles of GAC serve as a basic guideline...
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Metal-Organic Frameworks in Green Analytical Chemistry
PublicationTaking into consideration the rapid expansion of MOFs applications in the analytical chemistry area, it is important to evaluate the existing and future analytical MOF-based methods according to GAC principles. From this point of view, eco-friendly MOFs-based methods should include features such as: green design and synthesis of MOF, evaluation of toxicity issues of MOFs, and incorporation of MOFs in GAC methods. This Chapter will...
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On symmetric extendibility of quantum states and its applications
PublicationThis dissertation is focused on analysis of the symmetric extendibility of quantum states and its applications in the quantum information theory, with special attention paid to the area of quantum entanglement distillation, quantum channels theory, quantum security, and monogamy of quantum entanglement in time. We analyze geometry of the set of symmetric extendible states, i.e. such states that possess symmetric extensions and...
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Aspects of multistation quantum information broadcasting
PublicationWe study quantum information transmission over multiparty quantum channel. In particular, we show an equivalence of different capacity notions and provide a multiletter characterization of a capacity region for a general quantum channel with k senders and m receivers. We point out natural generalizations to the case of two-way classical communication capacity. (C) 2010 Elsevier B.V. All rights reserved.
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Green Analytical Chemistry: Summary of Existing Knowledge and Future Trends
PublicationAnalysis of recent publications in green analytical chemistry shows the current trends and future needs in this area. The main issues are related with search for cheaper, more efficient, more accurate, greener and miniaturized alternatives. Miniaturization is perhaps, the most notable current trend in analytical chemistry. Rapid developments and improvements in instrumentation have led to impressive range of benchtop technology...
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The 15th Workshop on Progress in Trace Metal Speciation for Environmental Analytical Chemistry
PublicationArtykuł jest sprawozdaniem z konferencji TRACESPEC - the 15th Workshop on progress in trace Metal Speciation for Environmental Analytical Chemistry, ktora odbyla sie we wrzesniu 2016 na Politechnice Gdańskiej. W artykule przedstawiono głowne cele i załozenia konferencji oraz opisano program naukowy.
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Dynamics of quantum entanglement
PublicationA 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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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
PublicationThe 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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Quantum metrology: Heisenberg limit with bound entanglement
PublicationQuantum entanglement may provide a huge boost in the precision of parameter estimation. However, quantum metrology seems to be extremely sensitive to noise in the probe state. There is an important still open question: What type of entanglement is useful as a resource in quantum metrology? Here we raise this question in relation to entanglement distillation. We provide a counterintuitive example of a family of bound entangled states...
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Generic emergence of classical features in quantum Darwinism
PublicationQuantum Darwinism posits that only specific information about a quantum system that is redundantly proliferated to many parts of its environment becomes accessible and objective, leading to the emergence of classical reality. However, it is not clear under what conditions this mechanism holds true. Here we prove that the emergence of classical features along the lines of quantum Darwinism is a general feature of any quantum dynamics:...
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Chemometrics approaches to green analytical chemistry procedure development
PublicationChemometric tools are widely used in analytical chemistry for the reduction of data dimensionality, grouping of variables and processing of analytical signals. They have also the potential to be applied in analytical procedure development with the aim of minimizing the procedure’s environmental impact. The design of experiment gives the possibility to obtain much better information on the system response than in case of “changing...
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Quantum key distribution based on private states: Unconditional security over untrusted channels with zero quantum capacity
PublicationIn this paper, we prove unconditional security for a quantum key distribution (QKD) protocol based on distilling pbits (twisted ebits) from an arbitrary untrusted state that is claimed to contain distillable key. Our main result is that we can verify security using only public communication-via parameter estimation of the given untrusted state. The technique applies even to bound-entangled states, thus extending QKD to the regime...
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A simple test for quantum channel capacity
PublicationBased on state and channel isomorphism we point out that semidefiniteprogramming can be used as a quick test for nonzero one-way quantum channelcapacity. This can be achieved by searching for symmetric extensions of statesisomorphic to a given quantum channel. With this method we provide examplesof quantum channels that can lead to high entanglement transmission but stillhave zero one-way capacity, in particular, regions of symmetric...
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Generic appearance of objective results in quantum measurements
PublicationMeasurement is of central interest in quantum mechanics as it provides the link between the quantum world and the world of everyday experience. One of the features of everyday experience is its robust, objective character, contrasting the delicate nature of quantum systems. Here we analyze in a completely model-independent way the celebrated von Neumann measurement process, using recent techniques of information flow, studied in...
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Direct estimation of linear and nonlinear functionals of quantum state
PublicationWe present a simple quantum network, based on the controlled-SWAP gate, that can extract certain properties of quantum states without recourse to quantum tomography. It can be used as a basic building block for direct quantum estimations of both linear and nonlinear functionals of any density operator. The network has many potential applications ranging from purity tests and eigenvalue estimations to direct characterization of...
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Mussel‐inspired biomaterials: From chemistry to clinic
PublicationAfter several billions of years, nature still makes decisions on its own to identify, develop, and direct the most effective material for phenomena/challenges faced. Likewise, and inspired by the nature, we learned how to take steps in developing new technologies and materials innovations. Wet and strong adhesion by Mytilidae mussels (among which Mytilus edulis—blue mussel and Mytilus californianus—California mussel are the most...