A density matrix approach to multiconfiguration calculations

Determination of density matrix components for multiconfiguration wave functions and Hamiltonian interaction matrice

Incorporating episodicity into estimates of Critical Loads for juvenile salmonids in Scottish streams

International audienceCritical Load (CL) methodology is currently used throughout Europe to assess the risks of ecological damage due to sulphur and nitrogen emissions. Critical acid neutralising capacity (ANCCRIT) is used in CL estimates for freshwater systems as a surrogate for biological damage. Although UK CL maps presently use an ANC value of 0 ?eq l-1, this value has been based largely on Norwegian lake studies, in which brown trout is chosen as a representative indicator organism. In this study, an ANC value specific for brown trout in Scottish streams was determined and issues were addressed such as salmon and trout sensitivity in streams, episodicity, afforestation and complicating factors such as dissolved organic carbon (DOC) and labile aluminium (Al-L). Catchments with significant forest cover were selected to provide fishless sites and to provide catchment comparisons in unpolluted areas. Chemical factors were the primary determinant with land use a secondary determinant of the distribution of salmonid populations at the twenty-six study sites. ANC explained more variance in brown trout density than pH. The most significant index of episodicity was percent of time spent below an ANC of 0 ?eq l-1. An ANCCRIT value of 39 ?eq l-1 was obtained based on a 50% probability of brown trout occurrence. The use of this revised ANCCRIT value in the CL equation improved the relationship between trout status and exceedance of CLs. Uncertainties associated with variations in Al-L at any fixed ANCCRIT, particularly within forested catchments, and the role of DOC in modifying the toxicity of Al-L are discussed. Keywords: Critical Load, Critical acid neutralising capacity, brown trout, episodes, stream

Measurements of strongly-anisotropic g-factors for spins in single quantum states

We have measured the full angular dependence, as a function of the direction of magnetic field, for the Zeeman splitting of individual energy states in copper nanoparticles. The g-factors for spin splitting are highly anisotropic, with angular variations as large as a factor of five. The angular dependence fits well to ellipsoids. Both the principal-axis directions and g-factor magnitudes vary between different energy levels within one nanoparticle. The variations agree quantitatively with random-matrix theory predictions which incorporate spin-orbit coupling.Comment: 4 pages, 3 figures, 2 in colo

Causality re-established

Causality never gained the status of a "law" or "principle" in physics. Some recent literature even popularized the false idea that causality is a notion that should be banned from theory. Such misconception relies on an alleged universality of reversibility of laws of physics, based either on determinism of classical theory, or on the multiverse interpretation of quantum theory, in both cases motivated by mere interpretational requirements for realism of the theory. Here, I will show that a properly defined unambiguous notion of causality is a theorem of quantum theory, which is also a falsifiable proposition of the theory. Such causality notion appeared in the literature within the framework of operational probabilistic theories. It is a genuinely theoretical notion, corresponding to establish a definite partial order among events, in the same way as we do by using the future causal cone on Minkowski space. The causality notion is logically completely independent of the misidentified concept of "determinism", and, being a consequence of quantum theory, is ubiquitous in physics. In addition, as classical theory can be regarded as a restriction of quantum theory, causality holds also in the classical case, although the determinism of the theory trivializes it. I then conclude arguing that causality naturally establishes an arrow of time. This implies that the scenario of the "Block Universe" and the connected "Past Hypothesis" are incompatible with causality, and thus with quantum theory: they both are doomed to remain mere interpretations and, as such, not falsifiable, similar to the hypothesis of "super-determinism". This article is part of a discussion meeting issue "Foundations of quantum mechanics and their impact on contemporary society".Comment: Presented at the Royal Society of London, on 11/12/ 2017, at the conference "Foundations of quantum mechanics and their impact on contemporary society". To appear on Philosophical Transactions of the Royal Society

Hadronic WW production and the Gottfried Sum Rule

The difference in production rate between $W^+$ and $W^-$ at hadron colliders is very sensitive to the the difference between up- and down-quark distributions in the proton. This sensitivity allows for a variety of useful measurements. We consider the difference $d_s(x,Q^2) - u_s(x,Q^2)$ in the sea distributions and the difference $\Delta u(x,Q^2) - \Delta d(x,Q^2)$ in the polarized parton distribution functions. In both cases we construct an asymmetry to reduce systematic uncertainties. Although we discuss measurements at the Tevatron and future hadron colliders, we find that the Brookhaven Relativistic Heavy Ion Collider (RHIC) is the most appropriate hadron collider for these measurements.Comment: 19 pages (20 figures available from the authors), MAD/PH/74

N-representability and stationarity in time-dependent density functional theory

To construct an N-representable time-dependent density-functional theory, a generalization to the time domain of the Levy-Lieb (LL) constrained search algorithm is required. That the action is only stationary in the Dirac-Frenkel variational principle eliminates the possibility of basing the search on the action itself. Instead, we use the norm of the partial functional derivative of the action in the Hilbert space of the wave functions in place of the energy of the LL search. The electron densities entering the formalism are $N$-representable, and the resulting universal action functional has a unique stationary point in the density at that corresponding to the solution of the Schr\"{o}dinger equation. The original Runge-Gross (RG) formulation is subsumed within the new formalism. Concerns in the literature about the meaning of the functional derivatives and the internal consistency of the RG formulation are allayed by clarifying the nature of the functional derivatives entering the formalism.Comment: 9 pages, 0 figures, Phys. Rev. A accepted. Introduction was expanded, subsections reorganized, appendix and new references adde

Hadron collider limits on anomalous WWγWW\gamma couplings

A next-to-leading log calculation of the reactions $pp$ and $p\overline{p}\rightarrow W^\pm\gamma X$ is presented including a tri-boson gauge coupling from non-Standard Model contributions. Two approaches are made for comparison. The first approach considers the tri-boson $WW\gamma$ coupling as being uniquely fixed by tree level unitarity at high energies to its Standard Model form and, consequently, suppresses the non-Standard Model contributions with form factors. The second approach is to ignore such considerations and calculate the contributions to non-Standard Model tri-boson gauge couplings without such suppressions. It is found that at Tevatron energies, the two approaches do not differ much in quantitative results, while at Large Hadron Collider (LHC) energies the two approaches give significantly different predictions for production rates. At the Tevatron and LHC, however, the sensitivity limits on the anomalous coupling of $WW\gamma$ are too weak to usefully constrain parameters in effective Lagrangian models.Comment: Revtex 23 pages + 8 figures, UIOWA-94-1

Symmetric Informationally Complete Measurements of Arbitrary Rank

There has been much interest in so-called SIC-POVMs: rank 1 symmetric informationally complete positive operator valued measures. In this paper we discuss the larger class of POVMs which are symmetric and informationally complete but not necessarily rank 1. This class of POVMs is of some independent interest. In particular it includes a POVM which is closely related to the discrete Wigner function. However, it is interesting mainly because of the light it casts on the problem of constructing rank 1 symmetric informationally complete POVMs. In this connection we derive an extremal condition alternative to the one derived by Renes et al.Comment: Contribution to proceedings of International Conference on Quantum Optics, Minsk, 200

Constraint-based, Single-point Approximate Kinetic Energy Functionals

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics simulations. Suitability for realistic system simulations requires that the OF-KE functional yield accurate forces on the nuclei yet be relatively simple. We therefore require that the functionals be based on DFT constraints, local, dependent upon a small number of parameters fitted to a training set of limited size, and applicable beyond the scope of the training set. Our previous "modified conjoint" generalized-gradient-type functionals were constrained to producing a positive-definite Pauli potential. Though distinctly better than several published GGA-type functionals in that they gave semi-quantitative agreement with Born-Oppenheimer forces from full Kohn-Sham results, those modified conjoint functionals suffer from unphysical singularities at the nuclei. Here we show how to remove such singularities by introducing higher-order density derivatives. We give a simple illustration of such a functional used for the dissociation energy as a function of bond length for selected molecules.Comment: 16 pages, 9 figures, 2 tables, submitted to Phys. Rev.

Biofortification of UK food crops with selenium

Se is an essential element for animals. In man low dietary Se intakes are associated with health disorders including oxidative stress-related conditions, reduced fertility and immune functions and an increased risk of cancers. Although the reference nutrient intakes for adult females and males in the UK are 60 and 75 μg Se/d respectively, dietary Se intakes in the UK have declined from >60 μg Se/d in the 1970s to 35 μg Se/d in the 1990s, with a concomitant decline in human Se status. This decline in Se intake and status has been attributed primarily to the replacement of milling wheat having high levels of grain Se and grown on high-Se soils in North America with UK-sourced wheat having low levels of grain Se and grown on low-Se soils. An immediate solution to low dietary Se intake and status is to enrich UK-grown food crops using Se fertilisers (agronomic biofortification). Such a strategy has been adopted with success in Finland. It may also be possible to enrich food crops in the longer term by selecting or breeding crop varieties with enhanced Se-accumulation characteristics (genetic biofortification). The present paper will review the potential for biofortification of UK food crops with Se