Entanglement Energetics at Zero Temperature

We show how many-body ground state entanglement information may be extracted from sub-system energy measurements at zero temperature. Generically, the larger the measured energy fluctuations are, the larger the entanglement is. Examples are given with the two-state system and the harmonic oscillator. Comparisons made with recent qubit experiments show this type of measurement provides another method to quantify entanglement with the environment.Comment: 4 pages, 2 figure

A Temporal Logic for Hyperproperties

Hyperproperties, as introduced by Clarkson and Schneider, characterize the correctness of a computer program as a condition on its set of computation paths. Standard temporal logics can only refer to a single path at a time, and therefore cannot express many hyperproperties of interest, including noninterference and other important properties in security and coding theory. In this paper, we investigate an extension of temporal logic with explicit path variables. We show that the quantification over paths naturally subsumes other extensions of temporal logic with operators for information flow and knowledge. The model checking problem for temporal logic with path quantification is decidable. For alternation depth 1, the complexity is PSPACE in the length of the formula and NLOGSPACE in the size of the system, as for linear-time temporal logic

Universal inversion formulas for recovering a function from spherical means

The problem of reconstruction a function from spherical means is at the heart of several modern imaging modalities and other applications. In this paper we derive universal back-projection type reconstruction formulas for recovering a function in arbitrary dimension from averages over spheres centered on the boundary an arbitrarily shaped smooth convex domain. Provided that the unknown function is supported inside that domain, the derived formulas recover the unknown function up to an explicitly computed smoothing integral operator. For elliptical domains the integral operator is shown to vanish and hence we establish exact inversion formulas for recovering a function from spherical means centered on the boundary of elliptical domains in arbitrary dimension.Comment: [20 pages, 2 figures] Compared to the previous versions I corrected some typo

Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Continuous quantum measurement with independent detector cross-correlations

We investigate the advantages of using two independent, linear detectors for continuous quantum measurement. For single-shot quantum measurement, the measurement is maximally efficient if the detectors are twins. For weak continuous measurement, cross-correlations allow a violation of the Korotkov-Averin bound for the detector's signal-to-noise ratio. A vanishing noise background provides a nontrivial test of ideal independent quantum detectors. We further investigate the correlations of non-commuting operators, and consider possible deviations from the independent detector model for mesoscopic conductors coupled by the screened Coulomb interaction.Comment: 4 pages, 2 figure

Rectification of thermal fluctuations in a chaotic cavity heat engine

We investigate the rectification of thermal fluctuations in a mesoscopic on-chip heat engine. The engine consists of a hot chaotic cavity capacitively coupled to a cold cavity which rectifies the excess noise and generates a directed current. The fluctuation-induced directed current depends on the energy asymmetry of the transmissions of the contacts of the cold cavity to the leads and is proportional to the temperature difference. We discuss the maximal power output of the heat engine and its efficiency.Comment: Published version, 8 pages, 4 figure

Powerful energy harvester based on resonant-tunneling quantum wells

We analyze a heat engine based on a hot cavity connected via quantum wells to electronic reservoirs. We discuss the output power as well as the efficiency both in the linear and nonlinear regime. We find that the device delivers a large power of about 0.18 W/cm^2 for a temperature difference of 1 K nearly doubling the power than can be extracted from a similar heat engine based on quantum dots. At the same time, the heat engine also has a good efficiency although reduced from the quantum dot case. Due to the large level spacings that can be achieved in quantum wells, our proposal opens the route towards room-temperature applications of nanoscale heat engines.Comment: 13 pages, 4 figures, published versio

Heuristics-Guided Exploration of Reaction Mechanisms

For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory. The complexity of such a network may grow rapidly, in particular if reactive species are involved that might cause a myriad of side reactions. Without automation, a complete investigation of complex reaction mechanisms is tedious and possibly unfeasible. Therefore, only the expected dominant reaction paths of a chemical reaction network (e.g., a catalytic cycle or an enzymatic cascade) are usually explored in practice. Here, we present a computational protocol that constructs such networks in a parallelized and automated manner. Molecular structures of reactive complexes are generated based on heuristic rules derived from conceptual electronic-structure theory and subsequently optimized by quantum chemical methods to produce stable intermediates of an emerging reaction network. Pairs of intermediates in this network that might be related by an elementary reaction according to some structural similarity measure are then automatically detected and subjected to an automated search for the connecting transition state. The results are visualized as an automatically generated network graph, from which a comprehensive picture of the mechanism of a complex chemical process can be obtained that greatly facilitates the analysis of the whole network. We apply our protocol to the Schrock dinitrogen-fixation catalyst to study alternative pathways of catalytic ammonia production.Comment: 27 pages, 9 figure