From respect to reburial: negotiating pagan interest in prehistoric human remains in Britain, through the Avebury consultation

The recent Avebury Consultation on reburial has drawn considerable public and professional attention to the issue of pagan calls for respect towards the care of human remains. Our work has pointed to the importance of archaeologists and others engaging seriously and respectfully with pagans as significant stakeholders in our heritage. The Avebury Reburial Consultation suggests this dialogue is increasing in strength, but we identify problems in the process. We focus here on approaches to the prehistoric dead and worldviews enabling communication from which calls or ‘claims’ for the reburial of prehistoric pagan human remains, versus their retention for scientific study, are articulated; frameworks for assessing and adjudicating such ‘claims’; and implications for the interest groups concerned. We argue that room must be made for philosophical debate and the emotional and spiritual views of pagans, in order to improve dialogue, develop common ground, and enable participatory decision-making and situational pragmatism

Improved tensor-product expansions for the two-particle density matrix

We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the homogeneous electron gas, it performs significantly better than all previous density-matrix functionals, becoming very accurate for high densities and outperforming Hartree-Fock at metallic valence electron densities. For isolated atoms and ions, it is on a par with previous density-matrix functionals and generalized gradient approximations to density-functional theory. We also present analytic results for the correlation energy in the low density limit of the free electron gas for a broad class of such functionals.Comment: 4 pages, 2 figure

Limiting Carleman weights and anisotropic inverse problems

In this article we consider the anisotropic Calderon problem and related inverse problems. The approach is based on limiting Carleman weights, introduced in Kenig-Sjoestrand-Uhlmann (Ann. of Math. 2007) in the Euclidean case. We characterize those Riemannian manifolds which admit limiting Carleman weights, and give a complex geometrical optics construction for a class of such manifolds. This is used to prove uniqueness results for anisotropic inverse problems, via the attenuated geodesic X-ray transform. Earlier results in dimension $n \geq 3$ were restricted to real-analytic metrics.Comment: 58 page

Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions

Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual process are then frequently discussed in terms of their direct importance for the envisioned material function, or reciprocally, the function of materials is somehow believed to be understandable by essentially one prominent elementary process only. What is often overlooked in this approach is that in macroscopic systems of technological relevance typically a large number of distinct atomic scale processes take place. Which of them are decisive for observable system properties and functions is then not only determined by the detailed individual properties of each process alone, but in many, if not most cases also the interplay of all processes, i.e. how they act together, plays a crucial role. For a "predictive materials science modeling with microscopic understanding", a description that treats the statistical interplay of a large number of microscopically well-described elementary processes must therefore be applied. Modern electronic structure theory methods such as DFT have become a standard tool for the accurate description of individual molecular processes. Here, we discuss the present status of emerging methodologies which attempt to achieve a (hopefully seamless) match of DFT with concepts from statistical mechanics or thermodynamics, in order to also address the interplay of the various molecular processes. The new quality of, and the novel insights that can be gained by, such techniques is illustrated by how they allow the description of crystal surfaces in contact with realistic gas-phase environments.Comment: 24 pages including 17 figures, related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Computational Physics on Graphics Processing Units

The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing on classical molecular dynamics, and on quantum simulations for electronic structure calculations using the density functional theory, wave function techniques, and quantum field theory.Comment: Proceedings of the 11th International Conference, PARA 2012, Helsinki, Finland, June 10-13, 201