Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously demonstrate that the Kohn-Sham eigenvalue problem for such systems can be reduced to a fundamental domain (or cyclic unit cell) augmented with cyclic-Bloch boundary conditions. Analogously, the equations of electrostatics appearing in Kohn-Sham theory can be reduced to the fundamental domain augmented with cyclic boundary conditions. By making use of this symmetry cell reduction, we show that the electronic ground-state energy and the Hellmann-Feynman forces on the atoms can be calculated using quantities defined over the fundamental domain. We develop a symmetry-adapted finite-difference discretization scheme to obtain a fully functional numerical realization of the proposed approach. We verify that our formulation and implementation of Cyclic DFT is both accurate and efficient through selected examples. The connection of cyclic symmetries with uniform bending deformations provides an elegant route to the ab-initio study of bending in nanostructures using Cyclic DFT. As a demonstration of this capability, we simulate the uniform bending of a silicene nanoribbon and obtain its energy-curvature relationship from first principles. A self-consistent ab-initio simulation of this nature is unprecedented and well outside the scope of any other systematic first principles method in existence. Our simulations reveal that the bending stiffness of the silicene nanoribbon is intermediate between that of graphene and molybdenum disulphide. We describe several future avenues and applications of Cyclic DFT, including its extension to the study of non-uniform bending deformations and its possible use in the study of the nanoscale flexoelectric effect.Comment: Version 3 of the manuscript, Accepted for publication in Journal of the Mechanics and Physics of Solids, http://www.sciencedirect.com/science/article/pii/S002250961630368

Exploring the Vacuum Geometry of N=1 Gauge Theories

Using techniques of algorithmic algebraic geometry, we present a new and efficient method for explicitly computing the vacuum space of N=1 gauge theories. We emphasize the importance of finding special geometric properties of these spaces in connecting phenomenology to guiding principles descending from high-energy physics. We exemplify the method by addressing various subsectors of the MSSM. In particular the geometry of the vacuum space of electroweak theory is described in detail, with and without right-handed neutrinos. We discuss the impact of our method on the search for evidence of underlying physics at a higher energy. Finally we describe how our results can be used to rule out certain top-down constructions of electroweak physics.Comment: 35 pages, 2 figures, LaTe

Testing the Copernican and Cosmological Principles in the local universe with galaxy surveys

Cosmological density fields are assumed to be translational and rotational invariant, avoiding any special point or direction, thus satisfying the Copernican Principle. A spatially inhomogeneous matter distribution can be compatible with the Copernican Principle but not with the stronger version of it, the Cosmological Principle which requires the additional hypothesis of spatial homogeneity. We establish criteria for testing that a given density field, in a finite sample at low redshifts, is statistically and/or spatially homogeneous. The basic question to be considered is whether a distribution is, at different spatial scales, self-averaging. This can be achieved by studying the probability density function of conditional fluctuations. We find that galaxy structures in the SDSS samples, the largest currently available, are spatially inhomogeneous but statistically homogeneous and isotropic up to ~ 100 Mpc/h. Evidences for the breaking of self-averaging are found up to the largest scales probed by the SDSS data. The comparison between the results obtained in volumes of different size allows us to unambiguously conclude that the lack of elf-averaging is induced by finite-size effects due to long-range correlated fluctuations. We finally discuss the relevance of these results from the point of view of cosmological modeling.Comment: 12 pages, 3 figures, accepted for publication in JCA

The universe as quantum computer

This article reviews the history of digital computation, and investigates just how far the concept of computation can be taken. In particular, I address the question of whether the universe itself is in fact a giant computer, and if so, just what kind of computer it is. I will show that the universe can be regarded as a giant quantum computer. The quantum computational model of the universe explains a variety of observed phenomena not encompassed by the ordinary laws of physics. In particular, the model shows that the the quantum computational universe automatically gives rise to a mix of randomness and order, and to both simple and complex systems.Comment: 16 pages, LaTe