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One-photon and multi-photon absorption, spontaneous and stimulated photon emission, resonance Raman scattering and electron transfer are important molecular processes that commonly involve combined vibrational-electronic (vibronic) transitions. The corresponding vibronic transition profiles in the energy domain are usually determined by Franck-Condon factors (FCFs), the squared norm of overlap integrals between vibrational wavefunctions of different electronic states. FC profiles are typically highly congested for large molecular systems and the spectra usually become not well-resolvable at elevated temperatures. The (theoretical) analyses of such spectra are even more difficult when vibrational mode mixing (Duschinsky) effects are significant, because contributions from different modes are in general not separable, even within the harmonic approximation. A few decades ago Doktorov, Malkin and Man'ko [1979 J. Mol. Spectrosc. 77, 178] developed a coherent state-based generating function approach and exploited the dynamical symmetry of vibrational Hamiltonians for the Duschinsky relation to describe FC transitions at zero Kelvin. Recently, the present authors extended the method to incorporate thermal, single vibronic level, non-Condon and multi-photon effects in energy, time and probability density domains for the efficient calculation and interpretation of vibronic spectra. Herein, recent developments and corresponding generating functions are presented for single vibronic levels related to fluorescence, resonance Raman scattering and anharmonic transition.
As cryo-EM approaches the physical resolution limits imposed by electron optics and radiation damage, it becomes increasingly urgent to address the issues that impede high-resolution structure determination of biological specimens. One of the persistent problems has been beam-induced movement, which occurs when the specimen is irradiated with high-energy electrons. Beam-induced movement results in image blurring and loss of high-resolution information. It is particularly severe for biological samples in unsupported thin films of vitreous water. By controlled devitrification of conventionally plunge-frozen samples, the suspended film of vitrified water was converted into cubic ice, a polycrystalline, mechanically stable solid. It is shown that compared with vitrified samples, devitrification reduces beam-induced movement in the first 5 e Å−2 of an exposure by a factor of ∼4, substantially enhancing the contribution of the initial, minimally damaged frames to a structure. A 3D apoferritin map reconstructed from the first frames of 20 000 particle images of devitrified samples resolved undamaged side chains. Devitrification of frozen-hydrated specimens helps to overcome beam-induced specimen motion in single-particle cryo-EM, as a further step towards realizing the full potential of cryo-EM for high-resolution structure determination.
CryoEM at IUCRJ: a new era
(2016)
We carry out an in-depth analysis of the prompt-collapse behaviour of binary neutron star (BNS) mergers. To this end, we perform more than 80 general relativistic BNS merger simulations using a family of realistic Equations of State (EOS) with different stiffness, which feature a first order deconfinement phase transition between hadronic and quark matter. From these simulations we infer the critical binary mass Mcrit that separates the prompt from the non-prompt collapse regime. We show that the critical mass increases with the stiffness of the EOS and obeys a tight quasi-universal relation, Mcrit/MTOV ≈ 1.41 ± 0.06, which links it to the maximum mass MTOV of static neutron stars, and therefore provides a straightforward estimate for the total binary mass beyond which prompt collapse becomes inevitable. In addition, we introduce a novel gauge independent definition for a one-parameter family of threshold masses in terms of curvature invariants of the Riemann tensor which characterizes the development toward a more rapid collapse with increasing binary mass. Using these diagnostics, we find that the amount of matter remaining outside the black hole sharply drops in supercritical mass mergers compared to subcritical ones and is further reduced in mergers where the black hole collapse is induced by the formation of a quark matter core. This implies that Mcrit, particularly for merger remnants featuring quark matter cores, imposes a strict upper limit on the emission of any detectable electromagnetic counterpart in BNS mergers.
Post-merger gravitational-wave signal from neutron-star binaries: a new look at an old problem
(2023)
The spectral properties of the post-merger gravitational-wave signal from a binary of neutron stars encodes a variety of information about the features of the system and of the equation of state describing matter around and above nuclear saturation density. Characterising the properties of such a signal is an “old” problem, which first emerged when a number of frequencies were shown to be related to the properties of the binary through “quasi-universal” relations. Here we take a new look at this old problem by computing the properties of the signal in terms of the Weyl scalar ψ4. In this way, and using a database of more than 100 simulations, we provide the first evidence for a new instantaneous frequency, f ψ4 0, associated with the instant of quasi timesymmetry in the postmerger dynamics, and which also follows a quasi-universal relation. We also derive a new quasi-universal relation for the merger frequency f h mer, which provides a description of the data that is four times more accurate than previous expressions while requiring fewer fitting coefficients. Finally, consistently with the findings of numerous studies before ours, and using an enlarged ensamble of binary systems we point out that the ℓ = 2, m = 1 gravitational-wave mode could become comparable with the traditional ℓ = 2, m = 2 mode on sufficiently long timescales, with strain amplitudes in a ratio |h 21|/|h 22| ∼ 0.1 − 1 under generic orientations of the binary, which could be measured by present detectors for signals with large signal-to-noise ratio or by third-generation detectors for generic signals should no collapse occur.
A considerable effort has been dedicated recently to the construction of generic equations of state (EOSs) for matter in neutron stars. The advantage of these approaches is that they can provide model-independent information on the interior structure and global properties of neutron stars. Making use of more than 106 generic EOSs, we asses the validity of quasi-universal relations of neutron star properties for a broad range of rotation rates, from slow-rotation up to the mass-shedding limit. In this way, we are able to determine with unprecedented accuracy the quasi-universal maximum-mass ratio between rotating and nonrotating stars and reveal the existence of a new relation for the surface oblateness, i.e., the ratio between the polar and equatorial proper radii. We discuss the impact that our findings have on the imminent detection of new binary neutron-star mergers and how they can be used to set new and more stringent limits on the maximum mass of nonrotating neutron stars, as well as to improve the modelling of the X-ray emission from the surface of rotating stars.
We have investigated the systematic differences introduced when performing a Bayesian-inference analysis of the equation of state of neutron stars employing either variable- or constant-likelihood functions. The former have the advantage that it retains the full information on the distributions of the measurements, making an exhaustive usage of the data. The latter, on the other hand, have the advantage of a much simpler implementation and reduced computational costs. In both approaches, the EOSs have identical priors and have been built using the sound-speed parameterization method so as to satisfy the constraints from X-ray and gravitationalwaves observations, as well as those from Chiral Effective Theory and perturbative QCD. In all cases, the two approaches lead to very similar results and the 90%-confidence levels are essentially overlapping. Some differences do appear, but in regions where the probability density is extremely small and are mostly due to the sharp cutoff set on the binary tidal deformability Λ˜ ≤ 720 employed in the constant-likelihood analysis. Our analysis has also produced two additional results. First, a clear inverse correlation between the normalized central number density of a maximally massive star, nc,TOV/ns, and the radius of a maximally massive star, RTOV. Second, and most importantly, it has confirmed the relation between the chirp mass Mchirp and the binary tidal deformability Λ˜. The importance of this result is that it relates a quantity that is measured very accurately, Mchirp, with a quantity that contains important information on the micro-physics, Λ˜. Hence, once Mchirp is measured in future detections, our relation has the potential of setting tight constraints on Λ˜.
We use the quantum null energy condition in strongly coupled two-dimensional field theories (QNEC2) as diagnostic tool to study a variety of phase structures, including crossover, second and first order phase transitions. We find a universal QNEC2 constraint for first order phase transitions with kinked entanglement entropy and discuss in general the relation between the QNEC2-inequality and monotonicity of the Casini-Huerta c-function. We then focus on a specific example, the holographic dual of which is modelled by three-dimensional Einstein gravity plus a massive scalar field with one free parameter in the self-interaction potential. We study translation invariant stationary states dual to domain walls and black branes. Depending on the value of the free parameter we find crossover, second and first order phase transitions between such states, and the c-function either flows to zero or to a finite value in the infrared. We present evidence that evaluating QNEC2 for ground state solutions allows to predict the existence of phase transitions at finite temperature.
Holography has provided valuable insights into the time evolution of strongly coupled gauge theories in a fixed spacetime. However, this framework is insufficient if this spacetime is dynamical. We present a scheme to evolve a four-dimensional, strongly interacting gauge theory coupled to four-dimensional dynamical gravity in the semiclassical regime. As in previous work, we use holography to evolve the quantum gauge theory stress tensor, whereas the four-dimensional metric evolves according to Einstein’s equations coupled to the expectation value of the stress tensor. The novelty of our approach is that both the boundary and the bulk spacetimes are constructed dynamically, one time step at a time. We focus on Friedmann-Lemaître-Robertson-Walker geometries and evolve far-from-equilibrium initial states that lead to asymptotically expanding, flat or collapsing Universes.
According to the inflationary theory of cosmology, most elementary particles in the current Universe were created during a period of reheating after inflation. In this Letter, we self-consistently couple the Einstein-inflaton equations to a strongly coupled quantum field theory as described by holography. We show that this leads to an inflating universe, a reheating phase, and finally a universe dominated by the quantum field theory in thermal equilibrium.