Any order imaginary time propagation method for solving the Schrodinger equation

The eigenvalue-function pair of the 3D Schr\"odinger equation can be efficiently computed by use of high order, imaginary time propagators. Due to the diffusion character of the kinetic energy operator in imaginary time, algorithms developed so far are at most fourth-order. In this work, we show that for a grid based algorithm, imaginary time propagation of any even order can be devised on the basis of multi-product splitting. The effectiveness of these algorithms, up to the 12$^{\rm th}$ order, is demonstrated by computing all 120 eigenstates of a model C$_{60}$ molecule to very high precisions. The algorithms are particularly useful when implemented on parallel computer architectures.Comment: 8 pages, 3 figure

Mammalian mitochondrial DNA evolution: A comparison of the cytochrome b and cytochrome c oxidase II genes

The evolution of two mitochondrial genes, cytochrome b and cytochrome c oxidase subunit II, was examined in several eutherian mammal orders, with special emphasis on the orders Artiodactyla and Rodentia. When analyzed using both maximum parsimony, with either equal or unequal character weighting, and neighbor joining, neither gene performed with a high degree of consistency in terms of the phylogenetic hypotheses supported. The phylogenetic inconsistencies observed for both these genes may be the result of several factors including differences in the rate of nucleotide substitution among particular lineages (especially between orders), base composition bias, transition/transversion bias, differences in codon usage, and different constraints and levels of homoplasy associated with first, second, and third codon positions. We discuss the implications of these findings for the molecular systematics of mammals, especially as they relate to recent hypotheses concerning the polyphyly of the order Rodentia, relationships among the Artiodactyla, and various interordinal relationships.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/48049/1/239_2004_Article_BF00163231.pd

Belowground DNA-based techniques: untangling the network of plant root interactions

Contains fulltext : 91591.pdf (publisher's version ) (Closed access)7 p

The origin of fracture in the I-ECAP of AZ31B magnesium alloy

Magnesium alloys are very promising materials for weight-saving structural applications due to their low density, comparing to other metals and alloys currently used. However, they usually suffer from a limited formability at room temperature and low strength. In order to overcome those issues, processes of severe plastic deformation (SPD) can be utilized to improve mechanical properties, but processing parameters need to be selected with care to avoid fracture, very often observed for those alloys during forming. In the current work, the AZ31B magnesium alloy was subjected to SPD by incremental equal-channel angular pressing (I-ECAP) at temperatures varying from 398 K to 525 K (125 °C to 250 °C) to determine the window of allowable processing parameters. The effects of initial grain size and billet rotation scheme on the occurrence of fracture during I-ECAP were investigated. The initial grain size ranged from 1.5 to 40 µm and the I-ECAP routes tested were A, BC, and C. Microstructures of the processed billets were characterized before and after I-ECAP. It was found that a fine-grained and homogenous microstructure was required to avoid fracture at low temperatures. Strain localization arising from a stress relaxation within recrystallized regions, namely twins and fine-grained zones, was shown to be responsible for the generation of microcracks. Based on the I-ECAP experiments and available literature data for ECAP, a power law between the initial grain size and processing conditions, described by a Zener–Hollomon parameter, has been proposed. Finally, processing by various routes at 473 K (200 °C) revealed that route A was less prone to fracture than routes BC and C

Search for Magnetic Monopoles with the MoEDAL Forward Trapping Detector in 13 TeV Proton-Proton Collisions at the LHC

MoEDAL is designed to identify new physics in the form of long-lived highly ionizing particles produced in high-energy LHC collisions. Its arrays of plastic nuclear-track detectors and aluminium trapping volumes provide two independent passive detection techniques. We present here the results of a first search for magnetic monopole production in 13 TeV proton-proton collisions using the trapping technique, extending a previous publication with 8 TeV data during LHC Run 1. A total of 222 kg of MoEDAL trapping detector samples was exposed in the forward region and analyzed by searching for induced persistent currents after passage through a superconducting magnetometer. Magnetic charges exceeding half the Dirac charge are excluded in all samples and limits are placed for the first time on the production of magnetic monopoles in 13 TeV pp collisions. The search probes mass ranges previously inaccessible to collider experiments for up to five times the Dirac charge.Peer reviewe

Instantaneous Liquid Interfaces

We describe and illustrate a simple procedure for identifying a liquid interface from atomic coordinates. In particular, a coarse grained density field is constructed, and the interface is defined as a constant density surface for this coarse grained field. In applications to a molecular dynamics simulation of liquid water, it is shown that this procedure provides instructive and useful pictures of liquid-vapor interfaces and of liquid-protein interfaces.Comment: 15 pages, 4 figure

Magnetic Monopole Search with the Full MoEDAL Trapping Detector in 13 TeV pp Collisions Interpreted in Photon-Fusion and Drell-Yan Production

MoEDAL is designed to identify new physics in the form of stable or pseudostable highly ionizing particles produced in high-energy Large Hadron Collider (LHC) collisions. Here we update our previous search for magnetic monopoles in Run 2 using the full trapping detector with almost four times more material and almost twice more integrated luminosity. For the first time at the LHC, the data were interpreted in terms of photon-fusion monopole direct production in addition to the Drell-Yan-like mechanism. The MoEDAL trapping detector, consisting of 794 kg of aluminum samples installed in the forward and lateral regions, was exposed to 4.0 fb(-1) of 13 TeV proton-proton collisions at the LHCb interaction point and analyzed by searching for induced persistent currents after passage through a superconducting magnetometer. Magnetic charges equal to or above the Dirac charge are excluded in all samples. Monopole spins 0, 1/2, and 1 are considered and both velocity-independent and-dependent couplings are assumed. This search provides the best current laboratory constraints for monopoles with magnetic charges ranging from two to five times the Dirac charge.Peer reviewe