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Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding density-functional fragment molecular orbital method (FMO-LC-DFTB) with an excitonic Hamiltonian, which is constructed in the basis of locally excited and charge-transfer configuration state functions calculated for embedded monomers and dimers and accounts explicitly for the electronic coupling between all types of excitons. We first evaluate both the accuracy and efficiency of our fragmentation approach for molecular dimers and aggregates by comparing with the full LC-TD-DFTB method. The comparison of the calculated spectra of an anthracene cluster shows a very good agreement between our method and the LC-TD-DFTB reference. The effective computational scaling of our method has been explored for anthracene clusters and for perylene bisimide aggregates. We demonstrate the applicability of our method by the calculation of the excited state properties of pentacene crystal models consisting of up to 319 molecules. Furthermore, the participation ratio of the monomer fragments to the excited states is analyzed by the calculation of natural transition orbital (NTO) participation numbers, which are verified by the hole and particle density for a chosen pentacene cluster. The use of our FMO-LC-TDDFTB method will allow for future studies of excitonic dynamics and charge transport to be performed on complex molecular systems consisting of thousands of atoms., Comment: 17 pages, 10 figures

Among the ergodic actions of a compact quantum group $\mathbb{G}$ on possibly non-commutative spaces, those that are {\it embeddable} are the natural analogues of actions of a compact group on its homogeneous spaces. These can be realized as {\it coideal subalgebras} of the function algebra $\mathcal{O}(\mathbb{G})$ attached to the compact quantum group. We classify the embeddable ergodic actions of the compact quantum group $O_{-1}(2)$, basing our analysis on the bijective correspondence between all ergodic actions of the classical group $O(2)$ and those of its quantum twist resulting from the monoidal equivalence between their respective tensor categories of unitary representations. In the last section we give counterexamples showing that in general we cannot expect a bijective correspondence between embeddable ergodic actions of two monoidally equivalent compact quantum groups., Comment: 19 pages + references

The lattice of subgroups of a group is the subject of numerous results revolving around the central theme of decomposing the group into "chunks" (subquotients) that can then be compared to one another in various ways. Examples of results in this class would be the Noether isomorphism theorems, Zassenhaus' butterfly lemma, the Schreier refinement theorem for subnormal series of subgroups, the Dedekind modularity law, and last but not least the Jordan-H\"older theorem. We discuss analogues of the above-mentioned results in the context of locally compact quantum groups and linearly reductive quantum groups. The nature of the two cases is different: the former is operator algebraic and the latter Hopf algebraic, hence the corresponding two-part organization of our study. Our intention is that the analytic portion be accessible to the algebraist and vice versa. The upshot is that in the locally compact case one often needs further assumptions (integrability, compactness, discreteness). In the linearly reductive case on the other hand, the quantum versions of the results hold without further assumptions. Moreover the case of compact / discrete quantum groups is usually covered by both the linearly reductive and the locally compact framework, thus providing a bridge between the two., Comment: 45 pages + references

This is the summary report of the energy frontier QCD working group prepared for Snowmass 2013. We review the status of tools, both theoretical and experimental, for understanding the strong interactions at colliders. We attempt to prioritize important directions that future developments should take. Most of the efforts of the QCD working group concentrate on proton-proton colliders, at 14 TeV as planned for the next run of the LHC, and for 33 and 100 TeV, possible energies of the colliders that will be necessary to carry on the physics program started at 14 TeV. We also examine QCD predictions and measurements at lepton-lepton and lepton-hadron colliders, and in particular their ability to improve our knowledge of strong coupling constant and parton distribution functions., Comment: 62 pages, 31 figures, Snowmass community summer study 2013

This Report summarizes the results of the activities in 2012 and the first half of 2013 of the LHC Higgs Cross Section Working Group. The main goal of the working group was to present the state of the art of Higgs Physics at the LHC, integrating all new results that have appeared in the last few years. This report follows the first working group report Handbook of LHC Higgs Cross Sections: 1. Inclusive Observables (CERN-2011-002) and the second working group report Handbook of LHC Higgs Cross Sections: 2. Differential Distributions (CERN-2012-002). After the discovery of a Higgs boson at the LHC in mid-2012 this report focuses on refined prediction of Standard Model (SM) Higgs phenomenology around the experimentally observed value of 125-126 GeV, refined predictions for heavy SM-like Higgs bosons as well as predictions in the Minimal Supersymmetric Standard Model and first steps to go beyond these models. The other main focus is on the extraction of the characteristics and properties of the newly discovered particle such as couplings to SM particles, spin and CP-quantum numbers etc., Comment: 404 pages, 139 figures, 162 tables. Updated for author names and minor corrections in the figures and tables. Working Group web page: https://twiki.cern.ch/twiki/bin/view/LHCPhysics/CrossSections

This Report summarises the results of the second year's activities of the LHC Higgs Cross Section Working Group. The main goal of the working group was to present the state of the art of Higgs Physics at the LHC, integrating all new results that have appeared in the last few years. The first working group report Handbook of LHC Higgs Cross Sections: 1. Inclusive Observables (CERN-2011-002) focuses on predictions (central values and errors) for total Higgs production cross sections and Higgs branching ratios in the Standard Model and its minimal supersymmetric extension, covering also related issues such as Monte Carlo generators, parton distribution functions, and pseudo-observables. This second Report represents the next natural step towards realistic predictions upon providing results on cross sections with benchmark cuts, differential distributions, details of specific decay channels, and further recent developments., Comment: 275 pages, 136 figures, to be submitted to CERN Report. Working Group web page: https://twiki.cern.ch/twiki/bin/view/LHCPhysics/CrossSections

We review the physics basis, main features and use of general-purpose Monte Carlo event generators for the simulation of proton-proton collisions at the Large Hadron Collider. Topics included are: the generation of hard-scattering matrix elements for processes of interest, at both leading and next-to-leading QCD perturbative order; their matching to approximate treatments of higher orders based on the showering approximation; the parton and dipole shower formulations; parton distribution functions for event generators; non-perturbative aspects such as soft QCD collisions, the underlying event and diffractive processes; the string and cluster models for hadron formation; the treatment of hadron and tau decays; the inclusion of QED radiation and beyond-Standard-Model processes. We describe the principal features of the ARIADNE, Herwig++, PYTHIA 8 and SHERPA generators, together with the Rivet and Professor validation and tuning tools, and discuss the physics philosophy behind the proper use of these generators and tools. This review is aimed at phenomenologists wishing to understand better how parton-level predictions are translated into hadron-level events as well as experimentalists wanting a deeper insight into the tools available for signal and background simulation at the LHC., Comment: 226 pages, 30 figures, submitted to Physics Reports

Many highly developed Monte Carlo tools for the evaluation of cross sections based on tree matrix elements exist and are used by experimental collaborations in high energy physics. As the evaluation of one-loop matrix elements has recently been undergoing enormous progress, the combination of one-loop matrix elements with existing Monte Carlo tools is on the horizon. This would lead to phenomenological predictions at the next-to-leading order level. This note summarises the discussion of the next-to-leading order multi-leg (NLM) working group on this issue which has been taking place during the workshop on Physics at TeV colliders at Les Houches, France, in June 2009. The result is a proposal for a standard interface between Monte Carlo tools and one-loop matrix element programs., Comment: Dedicated to the memory of, and in tribute to, Thomas Binoth, who led the effort to develop this proposal for Les Houches 2009. Minor changes

Phenomenological implications of a minimal extension to the Standard Model are considered, in which a Nambu-Goldstone boson emerges from the spontaneous breaking of a global U(1) symmetry. This is felt only by a scalar field which is a singlet under all Standard Model symmetries, and possibly by neutrinos. Mixing between the Standard Model Higgs boson field and the new singlet field may lead to predominantly invisible Higgs boson decays. The "natural" region in the Higgs boson mass spectrum is determined, where this minimally extended Standard Model is a valid theory up to a high scale related with the smallness of neutrino masses. Surprisingly, this region may coincide with low visibility of all Higgs bosons at the LHC. Monte-Carlo simulation studies of this "nightmare" situation are performed and strategies to search for such Higgs boson to invisible (Nambu-Goldstone boson) decays are discussed. It is possible to improve the signal-to-background ratio by looking at the distribution of either the total transverse momentum of the leptons and the missing transverse momentum, or by looking at the distribution of the azimuthal angle between the missing transverse momentum and the momentum of the lepton pair for the Z- and Higgs-boson associated production. We also study variations of the model with non-Abelian symmetries and present approximate formulae for Higgs boson decay rates. Searching for Higgs bosons in such a scenario at the LHC would most likely be solely based on Higgs to "invisible" decays., Comment: 37 pages, 11 figures, 6 tables, corrected typos, comments added regarding LEP searches

The HERA electron--proton collider has collected 100 pb$^{-1}$ of data since its start-up in 1992, and recently moved into a high-luminosity operation mode, with upgraded detectors, aiming to increase the total integrated luminosity per experiment to more than 500 pb$^{-1}$. HERA has been a machine of excellence for the study of QCD and the structure of the proton. The Large Hadron Collider (LHC), which will collide protons with a centre-of-mass energy of 14 TeV, will be completed at CERN in 2007. The main mission of the LHC is to discover and study the mechanisms of electroweak symmetry breaking, possibly via the discovery of the Higgs particle, and search for new physics in the TeV energy scale, such as supersymmetry or extra dimensions. Besides these goals, the LHC will also make a substantial number of precision measurements and will offer a new regime to study the strong force via perturbative QCD processes and diffraction. For the full LHC physics programme a good understanding of QCD phenomena and the structure function of the proton is essential. Therefore, in March 2004, a one-year-long workshop started to study the implications of HERA on LHC physics. This included proposing new measurements to be made at HERA, extracting the maximum information from the available data, and developing/improving the theoretical and experimental tools. This report summarizes the results achieved during this workshop., Comment: Part A: plenary presentations, WG1: parton density functions, WG2: Multi-Jet final states and energy flows. 326 pages Part B: WG3: Heavy Quarks (Charm and Beauty), WG4: Diffraction, WG5: Monte Carlo Tools, 330 pages

The HERA electron--proton collider has collected 100 pb$^{-1}$ of data since its start-up in 1992, and recently moved into a high-luminosity operation mode, with upgraded detectors, aiming to increase the total integrated luminosity per experiment to more than 500 pb$^{-1}$. HERA has been a machine of excellence for the study of QCD and the structure of the proton. The Large Hadron Collider (LHC), which will collide protons with a centre-of-mass energy of 14 TeV, will be completed at CERN in 2007. The main mission of the LHC is to discover and study the mechanisms of electroweak symmetry breaking, possibly via the discovery of the Higgs particle, and search for new physics in the TeV energy scale, such as supersymmetry or extra dimensions. Besides these goals, the LHC will also make a substantial number of precision measurements and will offer a new regime to study the strong force via perturbative QCD processes and diffraction. For the full LHC physics programme a good understanding of QCD phenomena and the structure function of the proton is essential. Therefore, in March 2004, a one-year-long workshop started to study the implications of HERA on LHC physics. This included proposing new measurements to be made at HERA, extracting the maximum information from the available data, and developing/improving the theoretical and experimental tools. This report summarizes the results achieved during this workshop., Comment: Part A: plenary presentations, WG1: parton density functions, WG2: Multi-Jet final states and energy flows. 326 pages Part B: WG3: Heavy Quarks (Charm and Beauty), WG4: Diffraction, WG5: Monte Carlo Tools, 330 pages. Figure 6 on page 411 replaced