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The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state-selective cross sections necessary for plasma diagnostics by means of charge exchange recombination spectroscopy. To improve the quality of spectroscopic data analysis, charge exchange and ionization cross sections for N7+ + H(n = 1, 2) have been calculated using two different theoretical approaches, namely the atomic-orbital close-coupling method and the classical trajectory Monte Carlo method. Total and state-resolved charge exchange cross sections are presented in detail. In the second part, we compare two collision systems involving equally charged ions, C6+ and N6+ on atomic hydrogen. The analysis of the data leads to the conclusion that deviations between these two impurity ions are practically negligible. This finding is very helpful when calculating cross sections for collision systems with heavier not completely stripped impurity ions [ABSTRACT FROM AUTHOR]

Multivariate functions of continuous variables arise in countless branches of science. Numerical computations with such functions typically involve a compromise between two contrary desiderata: accurate resolution of the functional dependence, versus parsimonious memory usage. Recently, two promising strategies have emerged for satisfying both requirements: (i) The quantics representation, which expresses functions as multi-index tensors, with each index representing one bit of a binary encoding of one of the variables; and (ii) tensor cross interpolation (TCI), which, if applicable, yields parsimonious interpolations for multi-index tensors. Here, we present a strategy, quantics TCI, which combines the advantages of both schemes. We illustrate its potential with an application from condensed matter physics: the computation of Brillouin zone integrals.

We briefly review the status quo of research on the putative superconductor Pb 9 Cu(PO 4 ) 6 O also known as LK-99. Further, we provide ab initio derived tight-binding parameters for a two- and five-band model, and solve these in dynamical-mean-field theory. The interaction-to-bandwidth ratio makes LK-99 a Mott or charge transfer insulator. Electron or hole doping (which is different from substituting Pb by Cu and thus differs from LK-99) is required to make it metallic and potentially superconducting., (Creative Commons Attribution license.)

The steadily increasing size of scientific Monte Carlo simulations and the desire for robust, correct, and reproducible results necessitates rigorous testing procedures for scientific simulations in order to detect numerical problems and programming bugs. However, the testing paradigms developed for deterministic algorithms have proven to be ill suited for stochastic algorithms. In this paper we demonstrate explicitly how the technique of statistical hypothesis testing, which is in wide use in other fields of science, can be used to devise automatic and reliable tests for Monte Carlo methods, and we show that these tests are able to detect some of the common problems encountered in stochastic scientific simulations. We argue that hypothesis testing should become part of the standard testing toolkit for scientific simulations.

We employ density functional theory plus dynamical mean field theory and identify the physical origin of why two layers of SrVO(3) on a SrTiO(3) substrate are insulating: the thin film geometry lifts the orbital degeneracy, which in turn triggers a first-order Mott-Hubbard transition. Two layers of SrVO(3) are just at the verge of a Mott-Hubbard transition and hence ideally suited for technological applications of the Mott-Hubbard transition: the heterostructure is highly sensitive to strain, electric field, and temperature. A gate voltage can also switch between metal (ON) and insulator (OFF), so that a transistor with ideal ON-OFF switching properties is realized.