Characterising Vainshtein Solutions in Massive Gravity

We study static, spherically symmetric solutions in a recently proposed ghost-free model of non-linear massive gravity. We focus on a branch of solutions where the helicity-0 mode can be strongly coupled within certain radial regions, giving rise to the Vainshtein effect. We truncate the analysis to scales below the gravitational Compton wavelength, and consider the weak field limit for the gravitational potentials, while keeping all non-linearities of the helicity-0 mode. We determine analytically the number and properties of local solutions which exist asymptotically on large scales, and of local (inner) solutions which exist on small scales. We find two kinds of asymptotic solutions, one of which is asymptotically flat, while the other one is not, and also two types of inner solutions, one of which displays the Vainshtein mechanism, while the other exhibits a self-shielding behaviour of the gravitational field. We analyse in detail in which cases the solutions match in an intermediate region. The asymptotically flat solutions connect only to inner configurations displaying the Vainshtein mechanism, while the non asymptotically flat solutions can connect with both kinds of inner solutions. We show furthermore that there are some regions in the parameter space where global solutions do not exist, and characterise precisely in which regions of the phase space the Vainshtein mechanism takes place.Comment: 21 pages, 7 figures, published versio

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

The determination of accurate equilibrium molecular structures plays a fundamental role for understanding many physical-chemical properties of molecules, ranging from the precise evaluation of the electronic structure to the analysis of the role played by dynamical and environmental effects in tuning their overall behavior. For small semi-rigid systems in the gas phase, state-of-the-art quantum chemical computations rival the most sophisticated experimental (from, for example, high-resolution spectroscopy) results. For larger molecules, more effective computational approaches must be devised. To this end, we have further enlarged the compilation of available semi-experimental (SE) equilibrium structures, now covering the most important fragments containing H, B, C, N, O, F, P, S, and Cl atoms collected in the new SE100 database. Next, comparison with geometries optimized by methods rooted in the density functional theory showed that the already remarkable results delivered by PW6B95 and, especially, rev-DSDPBEP86 functionals can be further improved by a linear regression (LR) approach. Use of template fragments (taken from the SE100 library) together with LR estimates for the missing interfragment parameters paves the route toward accurate structures of large molecules, as witnessed by the very small deviations between computed and experimental rotational constants. The whole approach has been implemented in a user-friendly tool, termed nano-LEGO, and applied to a number of demanding case studies

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes. Benchmarks with different sets of state-of-the-art energy barriers spanning a wide range of values show that, in the absence of strong multireference contributions, the proposed model outperforms the most well-known model chemistries, reaching a subchemical accuracy without any empirical parameter and with affordable computer times. Some test cases show that geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used in the framework of the master equation approach based on the ab initio transition-state theory for obtaining accurate reaction rates.A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes. Benchmarks with different sets of state-of-the-art energy barriers spanning a wide range of values show that, in the absence of strong multireference contributions, the proposed model outperforms the most well-known model chemistries, reaching a subchemical accuracy without any empirical parameter and with affordable computer times. Some test cases show that geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used in the framework of the master equation approach based on the ab initio transition-state theory for obtaining accurate reaction rates

Gliding on Ice in search of accurate and cost-effective computational methods for Astrochemistry on Grains: the puzzling case of the HCN isomerization

The isomerization of hydrogen cyanide to hydrogen isocyanide on icy grain surfaces is investigated by an accurate composite method (jun-Cheap) rooted in the coupled cluster ansatz and by density functional approaches. After benchmarking density functional predictions of both geometries and reaction energies against jun-Cheap results for the relatively small model system HCN···(H2O)2, the best performing DFT methods are selected. A large cluster containing 20 water molecules is then employed within a QM/QM′ approach to include a realistic environment mimicking the surface of icy grains. Our results indicate that four water molecules are directly involved in a proton relay mechanism, which strongly reduces the activation energy with respect to the direct hydrogen transfer occurring in the isolated molecule. Further extension of the size of the cluster up to 192 water molecules in the framework of a three-layer QM/QM′/MM model has a negligible effect on the energy barrier ruling the isomerization. Computation of reaction rates by the transition state theory indicates that on icy surfaces, the isomerization of HNC to HCN could occur quite easily even at low temperatures thanks to the reduced activation energy that can be effectively overcome by tunneling

Virtual Reality bridge between Chemistry and Cultural Heritage: the "Sala degli Stemmi" Case Study

In this contribution, we present a multiscale and multidisciplinary VR architecture that aims at creating a common environment where cultural heritage and chemistry meet in order to strengthen the role already played by chemistry in the process of restoration of cultural goods. Our aim is to create a user friendly platform where experts of both fields can share data and ideas in a direct way, in order to achieve deeper insights into cultural goods combining the scientific and historical points of view. As a case study we present the 3D reconstruction of the "Sala degli Stemmi", which is one of the two historical rooms at Palazzo della Carovana in Pisa, presenting a number of artworks that underwent a process of chemical analysis and restoration in 2012. The whole architecture has been developed using the Unity game engine, and it is usable with HTC Vive headsets. The implementation of the VR environment and the potential applications, from both the scientific and educational points of view, are discussed in some detail

A twist on the reaction of the CN radical with methylamine in the interstellar medium: new hints from a state-of-the-art quantum-chemical study

Despite the fact that the majority of current models assume that interstellar complex organic molecules (iCOMs) are formed on dust-grain surfaces, there is some evidence that neutral gas-phase reactions play an important role. In this paper, we investigate the reaction occurring in the gas phase between methylamine (CH$_3$NH$_2$) and the cyano (CN) radical, for which only fragmentary and/or inaccurate results have been reported to date. This case study allows us to point out the pivotal importance of employing quantum-chemical calculations at the state of the art. Since the two major products of the CH$_3$NH$_2$ + CN reaction, namely the CH$_3$NH and CH$_2$NH$_2$ radicals, have not been spectroscopically characterized yet, some effort has been made for filling this gap.Comment: 14 pages, 6 figures, MNRAS in pres

A non-Gaussian landscape

Primordial perturbations with wavelengths greater than the observable universe shift the effective background fields in our observable patch from their global averages over the inflating space. This leads to a landscape picture where the properties of our observable patch depend on its location and may significantly differ from the expectation values predicted by the underlying fundamental inflationary model. We show that if multiple fields are present during inflation, this may happen even if our horizon exit would be preceded by only a few e-foldings of inflation. Non-Gaussian statistics are especially affected: for example models of local non-Gaussianity predicting |f_NL|>> 10 over the entire inflating volume can have a probability up to a few tens of percent to generate a non-detectable bispectrum in our observable patch |fNL^{obs.}|<10. In this work we establish systematic connections between the observable local properties of primordial perturbations and the global properties of the inflating space which reflect the underlying high energy physics. We study in detail the implications of both a detection and non-detection of primordial non-Gaussianity by Planck, and discover novel ways of characterising the naturalness of different observational configurations

Cosmology in massive gravity

We argue that more cosmological solutions in massive gravity can be obtained if the metric tensor and the tensor $\Sigma_{\mu\nu}$ defined by St\"{u}ckelberg fields take the homogeneous and isotropic form. The standard cosmology with matter and radiation dominations in the past can be recovered and $\Lambda$CDM model is easily obtained. The dynamical evolution of the universe is modified at very early times.Comment: 4 pages, 1 figure,add more reference

Gravitational wave anisotropies from primordial black holes

An observable stochastic background of gravitational waves is generated whenever primordial black holes are created in the early universe thanks to a small-scale enhancement of the curvature perturbation. We calculate the anisotropies and non-Gaussianity of such stochastic gravitational waves background which receive two contributions, the first at formation time and the second due to propagation effects. The former contribution can be generated if the distribution of the curvature perturbation is characterized by a local and scale-invariant shape of non-Gaussianity. Under such an assumption, we conclude that a sizeable magnitude of anisotropy and non-Gaussianity in the gravitational waves would suggest that primordial black holes may not comply the totality of the dark matter.An observable stochastic background of gravitational waves is generated whenever primordial black holes are created in the early universe thanks to a small-scale enhancement of the curvature perturbation. We calculate the anisotropies and non-Gaussianity of such stochastic gravitational waves background which receive two contributions, the first at formation time and the second due to propagation effects. The former contribution can be generated if the distribution of the curvature perturbation is characterized by a local and scale-invariant shape of non-Gaussianity. Under such an assumption, we conclude that a sizeable magnitude of anisotropy and non-Gaussianity in the gravitational waves would suggest that primordial black holes may not comply the totality of the dark matter

Natural Quintessence in String Theory

We introduce a natural model of quintessence in string theory where the light rolling scalar is radiatively stable and couples to Standard Model matter with weaker-than- Planckian strength. The model is embedded in an anisotropic type IIB compactification with two exponentially large extra dimensions and TeV-scale gravity. The bulk turns out to be nearly supersymmetric since the scale of the gravitino mass is of the order of the observed value of the cosmological constant. The quintessence field is a modulus parameterising the size of an internal four-cycle which naturally develops a potential of the order (gravitino mass)^4, leading to a small dark energy scale without tunings. The mass of the quintessence field is also radiatively stable since it is protected by supersymmetry in the bulk. Moreover, this light scalar couples to ordinary matter via its mixing with the volume mode. Due to the fact that the quintessence field is a flat direction at leading order, this mixing is very small, resulting in a suppressed coupling to Standard Model particles which avoids stringent fifth-force constraints. On the other hand, if dark matter is realised in terms of Kaluza-Klein states, unsuppressed couplings between dark energy and dark matter can emerge, leading to a scenario of coupled quintessence within string theory. We study the dynamics of quintessence in our set-up, showing that its main features make it compatible with observations.Comment: 26 page