Beyond "the Relationship between the Individual and Society": broadening and deepening relational thinking in group analysis

The question of ‘the relationship between the individual and society’ has troubled group analysis since its inception. This paper offers a reading of Foulkes that highlights the emergent, yet evanescent, psychosocial ontology in his writings, and argues for the development of a truly psychosocial group analysis, which moves beyond the individual/society dualism. It argues for a shift towards a language of relationality, and proposes new theoretical resources for such a move from relational sociology, relational psychoanalysis and the ‘matrixial thinking’ of Bracha Ettinger which would broaden and deepen group analytic understandings of relationality

Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas

We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems in which strong density inhomogeneities are induced by a cosine-wave potential. We compare our results with the local density approximation and the generalized gradient approximation. It is found that the nonlocal contributions to e_{xc} contain an energetically significant component, the magnitude, shape, and sign of which are controlled by the Laplacian of the electron density.Comment: 4 pages, 3 figure

Dissociation of high-pressure solid molecular hydrogen: Quantum Monte Carlo and anharmonic vibrational study

A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice energies of the competing phases and a density-functional-theory-based vibrational self-consistent field method to calculate anharmonic vibrational properties. We find a small but significant contribution to the vibrational energy from anharmonicity. A transition from the molecular Cmca-12 direct to the atomic I4_1/amd phase is found at 374 GPa. The vibrational contribution lowers the transition pressure by 91 GPa. The dissociation pressure is not very sensitive to the isotopic composition. Our results suggest that quantum melting occurs at finite temperature.Comment: Accepted for publication by Phys. Rev. Let

Breeding for improved nitrogen use efficiency in oilseed rape

Oilseed rape has a high requirement for nitrogen (N) fertiliser relative to its seed yield. This paper uses published and unpublished work to explore the extent to which the N use efficiency (seed yield ÷ N supply) of oilseed rape could be improved without reducing seed yield. It was estimated that if the concentration of N in the stem and pod wall at crop maturity could be reduced from 1.0 to 0.6%, the root length density increased to 1 cm/cm3 to 100 cm soil depth and the post flowering N uptake increased by 20 kg N/ha then the fertiliser requirement could be reduced from 191 to 142 kg N/ha and the N use efficiency could be increased from 15.2 to 22.4 kg of seed dry matter per kg N. Genetic variation was found for all of the traits that were estimated to be important for N use efficiency. This indicates that there is significant scope for plant breeders to reduce N use efficiency in oilseed rape

Hydrodynamic modelling of accretion flows

In the proceedings of this, and of several recent close binary conferences, there have been several contributions describing smoothed particle hydrodynamics simulations of accretion disks. It is apposite therefore to review the numerical scheme itself with emphasis on its advantages for disk modelling, and the methods used for modelling viscous processes.Comment: 3 pages, to appear in proceedings of IAU Colloquium 194: Compact binaries in the galaxy and beyon

The effect of quantization on the FCIQMC sign problem

The sign problem in Full Configuration Interaction Quantum Monte Carlo (FCIQMC) without annihilation can be understood as an instability of the psi-particle population to the ground state of the matrix obtained by making all off-diagonal elements of the Hamiltonian negative. Such a matrix, and hence the sign problem, is basis dependent. In this paper we discuss the properties of a physically important basis choice: first versus second quantization. For a given choice of single-particle orbitals, we identify the conditions under which the fermion sign problem in the second quantized basis of antisymmetric Slater determinants is identical to the sign problem in the first quantized basis of unsymmetrized Hartree products. We also show that, when the two differ, the fermion sign problem is always less severe in the second quantized basis. This supports the idea that FCIQMC, even in the absence of annihilation, improves the sign problem relative to first quantized methods. Finally, we point out some theoretically interesting classes of Hamiltonians where first and second quantized sign problems differ, and others where they do not.Comment: 4 pages w/ 2 page appendix, 2 figures, 1 tabl

Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project

The HANDE quantum Monte Carlo project offers accessible stochastic algorithms for general use for scientists in the field of quantum chemistry. HANDE is an ambitious and general high-performance code developed by a geographically-dispersed team with a variety of backgrounds in computational science. In the course of preparing a public, open-source release, we have taken this opportunity to step back and look at what we have done and what we hope to do in the future. We pay particular attention to development processes, the approach taken to train students joining the project, and how a flat hierarchical structure aids communicationComment: 6 pages. Submission to WSSSPE