Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces, and van der Waals crystals.Comment: 17 pages, 6 figure

Overcommitment in Cloud Services -- Bin packing with Chance Constraints

This paper considers a traditional problem of resource allocation, scheduling jobs on machines. One such recent application is cloud computing, where jobs arrive in an online fashion with capacity requirements and need to be immediately scheduled on physical machines in data centers. It is often observed that the requested capacities are not fully utilized, hence offering an opportunity to employ an overcommitment policy, i.e., selling resources beyond capacity. Setting the right overcommitment level can induce a significant cost reduction for the cloud provider, while only inducing a very low risk of violating capacity constraints. We introduce and study a model that quantifies the value of overcommitment by modeling the problem as a bin packing with chance constraints. We then propose an alternative formulation that transforms each chance constraint into a submodular function. We show that our model captures the risk pooling effect and can guide scheduling and overcommitment decisions. We also develop a family of online algorithms that are intuitive, easy to implement and provide a constant factor guarantee from optimal. Finally, we calibrate our model using realistic workload data, and test our approach in a practical setting. Our analysis and experiments illustrate the benefit of overcommitment in cloud services, and suggest a cost reduction of 1.5% to 17% depending on the provider's risk tolerance

Temperature can enhance coherent oscillations at a Landau-Zener transition

We consider sweeping a system through a Landau-Zener avoided-crossing, when that system is also coupled to an environment or noise. Unsurprisingly, we find that decoherence suppresses the coherent oscillations of quantum superpositions of system states, as superpositions decohere into mixed states. However, we also find an effect we call "Lamb-assisted coherent oscillations", in which a Lamb shift exponentially enhances the coherent oscillation amplitude. This dominates for high-frequency environments such as super-Ohmic environments, where the coherent oscillations can grow exponentially as either the environment coupling or temperature are increased. The effect could be used as an experimental probe for high-frequency environments in such systems as molecular magnets, solid-state qubits, spin-polarized gases (neutrons or He3) or Bose-condensates.Comment: 4 Pages & 4 Figs - New version: introduction extended & citations adde

Criterion for universality class independent critical fluctuations: example of the 2D Ising model

Order parameter fluctuations for the two dimensional Ising model in the region of the critical temperature are presented. A locus of temperatures T*(L) and of magnetic fields B*(L) are identified, for which the probability density function is similar to that for the 2D-XY model in the spin wave approximation.The characteristics of the fluctuations along these points are largely independent of universality class. We show that the largest range of fluctuations relative to the variance of the distribution occurs along these loci of points, rather than at the critical temperature itself and we discuss this observation in terms of intermittency. Our motivation is the identification of a generic form for fluctuations in correlated systems in accordance with recent experimental and numerical observations. We conclude that a universality class dependent form for the fluctuations is a particularity of critical phenomena related to the change in symmetry at a phase transition.Comment: to appear in Phys. Rev.

Rotation des cultures annuelles et travail du sol en climat nordique : quelle combinaison semble la plus profitable au Saguenay-Lac-Saint-Jean?

Au Saguenay‒Lac-Saint-Jean, les cultures annuelles prennent de plus en plus d’ampleur au détriment des cultures pérennes. Toutefois, il y a peu d’information régionale sur les effets à long terme des pratiques culturales sur les rendements et les paramètres de la qualité des sols. L’objectif de cette étude a donc été de déterminer les effets des rotations des cultures annuelles et du travail du sol sur les rendements et les propriétés chimiques et physiques du sol. Trouver une combinaison de rotation et de travail du sol profitable dans le contexte nordique du Saguenay‒Lac-Saint-Jean est particulièrement important pour les producteurs de grandes cultures de la région

Wigner's representation of quantum mechanics in integral form and its applications

This document is the Accepted Manuscript version of the following article: Dimitris Kakofengitis, Maxime Oliva, and Ole Steuernagel, ‘Wigner's representation of quantum mechanics in integral form and its applications’, Physical Review A, Vol. 95, 022127, published 27 February 2017. DOI: https://doi.org/10.1103/PhysRevA.95.022127 ©2017 American Physical Society.We consider quantum phase space dynamics using the Wigner representation of quantum mechanics. We stress the usefulness of the integral form for the description of Wigner's phase space current~$\bm J$ as an alternative to the popular Moyal bracket. The integral form brings out the symmetries between momentum and position representations of quantum mechanics, is numerically stable, and allows us to perform some calculations using elementary integrals instead of Groenewold star-products. Our central result is an explicit, elementary proof which shows that only systems up to quadratic in their potential fulfil Liouville's theorem of volume preservation in quantum mechanics. Contrary to a recent suggestion, our proof shows that the non-Liouvillian character of quantum phase space dynamics cannot be transformed away.Peer reviewedFinal Accepted Versio

Combined use of direct analysis in real-time/Orbitrap mass spectrometry and micro-Raman spectroscopy for the comprehensive characterization of real explosive samples

International audienceDirect Analysis in Real Time (DART™) high-resolution Orbitrap™ mass spectrometry (HRMS) in combination with Raman microscopy was used for the detailed molecular level characterization of explosives including not only the charge but also the complex matrix of binders, plasticizers, polymers, and other possible organic additives. A total of 15 defused military weapons including grenades, mines, rockets, submunitions, and mortars were examined. Swabs and wipes were used to collect trace (residual) amounts of explosives and their organic constituents from the defused military weapons and micrometer-size explosive particles were transferred using a vacuum suction-impact collection device (vacuum impactor) from wipe and swap samples to an impaction plate made of carbon. The particles deposited on the carbon plate were then characterized using micro-Raman spectroscopy followed by DART-HRMS providing fingerprint signatures of orthogonal nature. The optical microscope of the micro-Raman spectrometer was first used to localize and characterize the explosive charge on the impaction plate which was then targeted for identification by DART-HRMS analysis in both the negative and positive modes. Raman spectra of the explosives TNT, RDX and PETN were acquired from micrometer size particles and characterized by the presence of their characteristic Raman bands obtained directly at the surface of the impaction plate nondestructively without further sample preparation. Negative mode DART-HRMS confirmed the types of charges contained in the weapons (mainly TNT, RDX, HMX, and PETN; either as individual components or as mixtures). These energetic compounds were mainly detected as deprotonated species [M–H] − , or as adduct [M + 35 Cl] − , [M + 37 Cl] − , or [M + NO 3 ] − anions. Chloride adducts were promoted in the heated DART reagent gas by adding chloro-form vapors to the helium stream using an Bin-house^ delivery method. When the polarity was switched to positive mode, DART-HRMS revealed a very complex distribution of poly-meric binders (mainly polyethylene glycols and polypropylene glycols), plasticizers (e.g., dioctyl sebacate, tributyl phosphate), as well as wax-like compounds whose structural features could not be precisely assigned. In positive mode, compounds were identified either as protonated molecules or am-monium adduct species. These results clearly demonstrate the complementarity of micro-Raman microscopy combined with DART-MS. The former technique provides structural information on the type of explosives present at the surface of the sample, whereas the latter provides not only a confirmation of the nature of the explosive charge but also useful additional information regarding the nature of the complex organic matrix of binders, plasticizers, polymers, oils, and potentially other organic additives and contaminants present in the sample. Combining these two techniques provides a powerful tool for the screening, comprehensive characterization, and differentiation of particulate explosive samples for forensic sciences and homeland security applications