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Marcelo Carignano

Publications and source records attributed to Marcelo Carignano.

9 recordsLinked to original sources

RN-SDEs: Limited-Angle CT Reconstruction with Residual Null-Space Diffusion Stochastic Differential Equations

Computed tomography is a widely used imaging modality with applications ranging from medical imaging to material analysis. One major challenge arises from the lack of scanning information at certain angles, resulting in distortion or artifacts in the reconstructed images. This is referred to as the Limited Angle Computed Tomography (LACT) reconstruction problem. To address this problem, we propose the use of Residual Null-Space Diffusion Stochastic Differential Equations (RN-SDEs), which are a variant of diffusion models that characterize the diffusion process with mean-reverting (MR) stochastic differential equations. To demonstrate the generalizability of RN-SDEs, we conducted experiments with two different LACT datasets, ChromSTEM and C4KC-KiTS. Through extensive experiments, we demonstrate that by leveraging learned MR-SDEs as a prior and emphasizing data consistency using Range-Null Space Decomposition (RNSD) based rectification, we can recover high-quality images from severely degraded ones and achieve state-of-the-art performance in most LACT tasks. Additionally, we present a quantitative comparison of RN-SDE with other networks, in terms of computational complexity and runtime efficiency, highlighting the superior effectiveness of our proposed approach.

eess.IV

Local Volume Concentration, Packing Domains and Scaling Properties of Chromatin

We propose the Self Returning Excluded Volume (SR-EV) model for the structure of chromatin based on stochastic rules and physical interactions. The SR-EV rules of return generate conformationally-defined domains observed by single cell imaging techniques. From nucleosome to chromosome scales, the model captures the overall chromatin organization as a corrugated system, with dense and dilute regions alternating in a manner that resembles the mixing of two disordered bi-continuous phases. This particular organizational topology is a consequence of the multiplicity of interactions and processes occurring in the nuclei, and mimicked by the proposed return rules. Single configuration properties and ensemble averages show a robust agreement between theoretical and experimental results including chromatin volume concentration, contact probability, packing domain identification and size characterization, and packing scaling behavior. Model and experimental results suggest that there is an inherent chromatin organization regardless of the cell character and resistant to an external forcing such as Rad21 degradation.

physics.bio-ph

Ultrafast transfer and transient entrapment of photoexcited Mg electron in Mg@C60

Electron relaxation is studied in endofullerene Mg@C60, after an initial localized photoexcitation in Mg, by nonadiabtic molecular dynamics simulations. To ensure reliability, two methods are used: i) an independent particle approach with a DFT description of the ground state and ii) HF ground state with many-body effects for the excited state dynamics. Both methods exhibit similar relaxation times leading to an ultrafast decay and charge transfer from Mg to C60 within tens of femtoseconds. Method (i) further elicits a robust transient-trap of the transferred electron that can delay the electron-hole recombination. Results shall motivate experiments to probe these ultrafast processes by two-photon transient absorption spectroscopy in gas phase, in solution, or as thin films.

physics.atm-clus

Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites

Doping organic metal-halide perovskites with cesium could be the best solution to stabilize highly-efficient perovskite solar cells. The understanding of the respective roles of the organic molecule, on one hand, and the inorganic lattice, on the other, is thus crucial in order to be able to optimize the physical properties of the mixed-cation structures. In particular, the study of the recombination mechanisms is thought to be one of the key challenges towards full comprehension of their working principles. Using molecular dynamics and frozen phonons, we evidence sub-picosecond anharmonic fluctuations in the fully inorganic $CsPbI_3$ perovskite. We reveal the effect of these fluctuations, combined with spin-orbit coupling, on the electronic band structure, evidencing a dynamical Rashba effect. Our study show that under certain conditions space disorder can quench the Rashba effect. As for time disorder, we evidence a dynamical Rashba effect which is similar to what was found for $MAPbI_3$ and which is still sizable despite temperature disorder, the large investigated supercell, and the absence of the organic cations' motion. We show that the spin texture associated to the Rashba splitting cannot be deemed responsible for a consistent reduction of recombination rates, although the spin mismatch between valence and conduction band increases with the ferroelectric distortion causing the Rashba splitting.

cond-mat.mtrl-sci

Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study

Understanding lithium solvation and transport in ionic liquids is important due to their possible application in electrochemical devices. Using first-principles simulations aided by a metadynamics approach we study the free-energy landscape for lithium ions at infinite dilution in ethylammonium nitrate, a protic ionic liquid. We analyze the local structure of the liquid around the lithium cation and obtain a quantitative picture in agreement with experimental findings. Our simulations show that the lowest two free energy minima correspond to conformations with the lithium ion being solvated either by three or four nitrate ions with a transition barrier between them of 0.2 \eV. Other less probable conformations having different solvation pattern are also investigated.

physics.chem-ph

Dynamic Heterogeneity In The Monoclinic Phase Of CCl$_4$

Carbon tetrachloride (CCl$_4$) is one of the simplest compounds having a translationally stable monoclinic phase while exhibiting a rich rotational dynamics below 226 K. Recent nuclear quadrupolar resonance (NQR) experiments revealed that the dynamics of CCl$_4$ is similar to that of the other members of the isostructural series CBr$_{n}$Cl$_{4-n}$, suggesting that the universal relaxation features of canonical glasses such as $α$- and $β$-relaxation are also present in non-glass formers. Using molecular dynamics (MD) simulations we studied the rotational dynamics in the monoclinic phase of CCl$_4$. The molecules undergo $C3$ type jump-like rotations around each one of the four C-Cl bonds. The rotational dynamics is very well described with a master equation using as the only input the rotational rates measured from the simulated trajectories. It is found that the heterogeneous dynamics emerges from faster and slower modes associated with different rotational axes, which have fixed orientations relative to the crystal and are distributed among the four non-equivalent molecules of the unit cell.

physics.chem-ph

Electron Localization and Energy Levels' Oscillations Induced by Controlled Deformation

Manipulating energy levels while controlling the electron localization is an essential step for many applications of confined systems. In this paper we demonstrate how to achieve electron localization and induce energy level oscillation in one-dimensional quantum systems by externally controlling the deformation of the system. From a practical point of view, the one-dimensional potentials can be realized using layered structures. In the analysis, we considered three different examples. The first one is a graded quantum well between confining infinite walls where the deformation is modeled by varying slightly the graded well. The second systems is a symmetric multiple quantum well between infinite walls under the effect of biasing voltage. The third system is a layered 2D hybrid perovskites where pressure is used to induce deformation. The calculations are conducted both numerically and analytically using the perturbation theory. It is shown that the obtained oscillations are associated with level avoided crossings and that the deformation results in changing the spatial localization of the electrons.

cond-mat.mes-hall

The Plastic and Liquid Phases of CCl$_3$Br Studied by Molecular Dynamics Simulations

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl$_3$Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase, but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase.

physics.chem-ph

Quantum Confinement and Negative Heat Capacity

Thermodynamics dictates that the specific heat of a system is strictly non-negative. However, in finite classical systems there are well known theoretical and experimental cases where this rule is violated, in particular finite atomic clusters. Here, we show for the first time that negative heat capacity can also occur in finite quantum systems. The physical scenario on which this effect might be experimentally observed is discussed. Observing such an effect might lead to the design of new light harvesting nano devices, in particular a solar nano refrigerator.

cond-mat.stat-mech