Charge-transfer in time-dependent density-functional theory via spin-symmetry-breaking

Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding accurate excitations at large separations when the acceptor effectively contains one active electron. Unrestricted exact-exchange and self-interaction-corrected functionals are performed on one-dimensional models and the real LiH molecule within the pseudopotential approximation to demonstrate our results.Comment: 5 pages, 4 figure

Cyclic Statistics In Three Dimensions

While 2-dimensional quantum systems are known to exhibit non-permutation, braid group statistics, it is widely expected that quantum statistics in 3-dimensions is solely determined by representations of the permutation group. This expectation is false for certain 3-dimensional systems, as was shown by the authors of ref. [1,2,3]. In this work we demonstrate the existence of ``cyclic'', or $Z_n$, {\it non-permutation group} statistics for a system of n > 2 identical, unknotted rings embedded in $R^3$. We make crucial use of a theorem due to Goldsmith in conjunction with the so called Fuchs-Rabinovitch relations for the automorphisms of the free product group on n elements.Comment: 13 pages, 1 figure, LaTex, minor page reformattin

Non-linear phenomena in time-dependent density-functional theory: What Rabi physics can teach us

Through the exact solution of a two-electron system interacting with a monochromatic laser we prove that all adiabatic density functionals within time-dependent density-functional theory are not able to discern between resonant and non-resonant (detuned) Rabi oscillations. This is rationalized in terms of a fictitious dynamical exchange-correlation (xc) detuning of the resonance while the laser is acting. The non-linear dynamics of the Kohn-Sham system shows the characteristic features of detuned Rabi oscillations even if the exact resonant frequency is used. We identify the source of this error in a contribution from the xc-functional to the non-linear equations describing the electron dynamics in an effective two-level system. The constraint of preventing the detuning introduces a new strong condition to be satisfied by approximate xc-functionals

An Analysis of the Representations of the Mapping Class Group of a Multi-Geon Three-Manifold

It is well known that the inequivalent unitary irreducible representations (UIR's) of the mapping class group $G$ of a 3-manifold give rise to ``theta sectors'' in theories of quantum gravity with fixed spatial topology. In this paper, we study several families of UIR's of $G$ and attempt to understand the physical implications of the resulting quantum sectors. The mapping class group of a three-manifold which is the connected sum of $\R^3$ with a finite number of identical irreducible primes is a semi-direct product group. Following Mackey's theory of induced representations, we provide an analysis of the structure of the general finite dimensional UIR of such a group. In the picture of quantized primes as particles (topological geons), this general group-theoretic analysis enables one to draw several interesting qualitative conclusions about the geons' behavior in different quantum sectors, without requiring an explicit knowledge of the UIR's corresponding to the individual primes.Comment: 52 pages, harvmac, 2 postscript figures, epsf required. Added an appendix proving the semi-direct product structure of the MCG, corrected an error in the characterization of the slide subgroup, reworded extensively. All our analysis and conclusions remain as befor

A new application of reduced Rayleigh equations to electromagnetic wave scattering by two-dimensional randomly rough surfaces

The small perturbations method has been extensively used for waves scattering by rough surfaces. The standard method developped by Rice is difficult to apply when we consider second and third order of scattered fields as a function of the surface height. Calculations can be greatly simplified with the use of reduced Rayleigh equations, because one of the unknown fields can be eliminated. We derive a new set of four reduced equations for the scattering amplitudes, which are applied to the cases of a rough conducting surface, and to a slab where one of the boundary is a rough surface. As in the one-dimensional case, numerical simulations show the appearance of enhanced backscattering for these structures.Comment: RevTeX 4 style, 38 pages, 16 figures, added references and comments on the satellites peak

Two-Scale Kirchhoff Theory: Comparison of Experimental Observations With Theoretical Prediction

We introduce a non-perturbative two scale Kirchhoff theory, in the context of light scattering by a rough surface. This is a two scale theory which considers the roughness both in the wavelength scale (small scale) and in the scales much larger than the wavelength of the incident light (large scale). The theory can precisely explain the small peaks which appear at certain scattering angles. These peaks can not be explained by one scale theories. The theory was assessed by calculating the light scattering profiles using the Atomic Force Microscope (AFM) images, as well as surface profilometer scans of a rough surface, and comparing the results with experiments. The theory is in good agreement with the experimental results.Comment: 6 pages, 8 figure

Epigenetic control of nuclear architecture

The cell nucleus is a highly structured compartment where nuclear components are thought to localize in non-random positions. Correct positioning of large chromatin domains may have a direct impact on the localization of other nuclear components, and can therefore influence the global functionality of the nuclear compartment. DNA methylation of cytosine residues in CpG dinucleotides is a prominent epigenetic modification of the chromatin fiber. DNA methylation, in conjunction with the biochemical modification pattern of histone tails, is known to lock chromatin in a close and transcriptionally inactive conformation. The relationship between DNA methylation and large-scale organization of nuclear architecture, however, is poorly understood. Here we briefly summarize present concepts of nuclear architecture and current data supporting a link between DNA methylation and the maintenance of large-scale nuclear organization

Les Houches 2015: Physics at TeV colliders - new physics working group report

We present the activities of the 'New Physics' working group for the 'Physics at TeV Colliders' workshop (Les Houches, France, 1-19 June, 2015). Our report includes new physics studies connected with the Higgs boson and its properties, direct search strategies, reinterpretation of the LHC results in the building of viable models and new computational tool developments. Important signatures for searches for natural new physics at the LHC and new assessments of the interplay between direct dark matter searches and the LHC are also considered.Comment: Proceedings of the New Physics Working Group of the 2015 Les Houches Workshop, Physics at TeV Colliders, Les Houches 1-19 June 2015. 197 page

Les Houches 2011: Physics at TeV Colliders New Physics Working Group Report

We present the activities of the "New Physics" working group for the "Physics at TeV Colliders" workshop (Les Houches, France, 30 May-17 June, 2011). Our report includes new agreements on formats for interfaces between computational tools, new tool developments, important signatures for searches at the LHC, recommendations for presentation of LHC search results, as well as additional phenomenological studies.Comment: 243 pages, report of the Les Houches 2011 New Physics Group; fix three figure