Alternative sampling for variational quantum Monte Carlo

Expectation values of physical quantities may accurately be obtained by the evaluation of integrals within Many-Body Quantum mechanics, and these multi-dimensional integrals may be estimated using Monte Carlo methods. In a previous publication it has been shown that for the simplest, most commonly applied strategy in continuum Quantum Monte Carlo, the random error in the resulting estimates is not well controlled. At best the Central Limit theorem is valid in its weakest form, and at worst it is invalid and replaced by an alternative Generalised Central Limit theorem and non-Normal random error. In both cases the random error is not controlled. Here we consider a new `residual sampling strategy' that reintroduces the Central Limit Theorem in its strongest form, and provides full control of the random error in estimates. Estimates of the total energy and the variance of the local energy within Variational Monte Carlo are considered in detail, and the approach presented may be generalised to expectation values of other operators, and to other variants of the Quantum Monte Carlo method.Comment: 14 pages, 9 figure

Preliminary site report for the 2005 ICDP-USGS deep corehole in the Chesapeake Bay impact crater

First report for the ICDP-USGS 1.7-km-deep corehole drilled into the central part of the Chesapeake Bay impact crater during 2005

Core reconstruction in pseudopotential calculations

A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield [J.Phys. C {\bf 14}, 3795 (1981)]. In this method the core region is \emph{reconstructed}, and none of the simplifying approximations (such as spherical symmetry of the charge density/potential or frozen core electrons) that previous solutions to this problem have required are made. The embedding method requires an accurate real space Green function, and an analysis of the errors introduced in constructing this from a set of numerical eigenstates is given. Results are presented for an all-electron reconstruction of bulk aluminium, for both the charge density and the density of states.Comment: 14 pages, 5 figure

Pervasive remagnetization of detrital zircon host rocks in the Jack Hills, Western Australia and implications for records of the early geodynamo

It currently is unknown when Earth's dynamo magnetic field originated. Paleomagnetic studies indicate that a field with an intensity similar to that of the present day existed 3.5 billion years ago (Ga). Detrital zircon crystals found in the Jack Hills of Western Australia are some of the very few samples known to substantially predate this time. With crystallization ages ranging from 3.0–4.38 Ga, these zircons might preserve a record of the missing first billion years of Earth's magnetic field history. However, a key unknown is the age and origin of magnetization in the Jack Hills zircons. The identification of >3.9 Ga (i.e., Hadean) field records requires first establishing that the zircons have avoided remagnetization since being deposited in quartz-rich conglomerates at 2.65–3.05 Ga. To address this issue, we have conducted paleomagnetic conglomerate, baked contact, and fold tests in combination with U–Pb geochronology to establish the timing of the metamorphic and alteration events and the peak temperatures experienced by the zircon host rocks. These tests include the first conglomerate test directly on the Hadean-zircon bearing conglomerate at Erawandoo Hill. Although we observed little evidence for remagnetization by recent lightning strikes, we found that the Hadean zircon-bearing rocks and surrounding region have been pervasively remagnetized, with the final major overprinting likely due to thermal and/or aqueous effects from the emplacement of the Warakurna large igneous province at ∼1070 million years ago (Ma). Although localized regions of the Jack Hills might have escaped complete remagnetization, there currently is no robust evidence for pre-depositional (>3.0 Ga) magnetization in the Jack Hills detrital zircons

Density-functional embedding using a plane-wave basis

The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is applied with a plane-wave basis and both local and non-local pseudopotentials. This method divides the electron density of the system into substrate and embedded electron densities, the sum of which is the electron density of the system of interest. Coupling between the substrate and embedded systems is achieved via approximate kinetic energy functionals. Bulk aluminium is examined as a test case for which there is a strong interaction between the substrate and embedded systems. A number of approximations to the kinetic-energy functional, both semi-local and non-local, are investigated. It is found that Kohn-Sham results can be well reproduced using a non-local kinetic energy functional, with the total energy accurate to better than 0.1 eV per atom and good agreement between the electron densities.Comment: 11 pages, 4 figure

Mechanisms controlling anaemia in Trypanosoma congolense infected mice.

Trypanosoma congolense are extracellular protozoan parasites of the blood stream of artiodactyls and are one of the main constraints on cattle production in Africa. In cattle, anaemia is the key feature of disease and persists after parasitaemia has declined to low or undetectable levels, but treatment to clear the parasites usually resolves the anaemia. The progress of anaemia after Trypanosoma congolense infection was followed in three mouse strains. Anaemia developed rapidly in all three strains until the peak of the first wave of parasitaemia. This was followed by a second phase, characterized by slower progress to severe anaemia in C57BL/6, by slow recovery in surviving A/J and a rapid recovery in BALB/c. There was no association between parasitaemia and severity of anaemia. Furthermore, functional T lymphocytes are not required for the induction of anaemia, since suppression of T cell activity with Cyclosporin A had neither an effect on the course of infection nor on anaemia. Expression of genes involved in erythropoiesis and iron metabolism was followed in spleen, liver and kidney tissues in the three strains of mice using microarrays. There was no evidence for a response to erythropoietin, consistent with anaemia of chronic disease, which is erythropoietin insensitive. However, the expression of transcription factors and genes involved in erythropoiesis and haemolysis did correlate with the expression of the inflammatory cytokines Il6 and Ifng. The innate immune response appears to be the major contributor to the inflammation associated with anaemia since suppression of T cells with CsA had no observable effect. Several transcription factors regulating haematopoiesis, Tal1, Gata1, Zfpm1 and Klf1 were expressed at consistently lower levels in C57BL/6 mice suggesting that these mice have a lower haematopoietic capacity and therefore less ability to recover from haemolysis induced anaemia after infection