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Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Large zero-field splitting and exchange coupling values have been empirically found to strongly suppress spin relaxation and have been used as the main guideline for designing new molecular compounds. Although a comprehensive understanding of spin-phonon relaxation has been achieved for mononuclear complexes, only a qualitative picture is available for polynuclear compounds. Here we fill this critical knowledge gap by providing a full first-principle description of spin-phonon relaxation in an air-stable Co(II) dimer with both large single-ion anisotropy and exchange coupling. Simulations reproduce the experimental relaxation data with excellent accuracy and provide a microscopic understanding of Orbach and Raman relaxation pathways and their dependency on exchange coupling, zero-field splitting, and molecular vibrations. Theory and numerical simulations show that increasing cluster nuclearity to just four cobalt units would lead to a complete suppression of Raman relaxation. These results hold a general validity for single-molecule magnets, providing a deeper understanding of their relaxation and revised strategies for their improvement.

We investigate the multi-channel 4-body scattering system using regularized 2- and 3-body contact interactions. The analysis determines the sensitivity of bound-state energies, scattering phase shifts and cross sections on the cutoff parameter ($\lambda$), and the energy gaps between scattering thresholds. The latter dependency is obtained with a 2-body scale fixed to an unnaturally large value and a floating 3-body parameter. Specifically, we calculate the binding energies of the shallow 3- and 4-body states, dimer-dimer and trimer-atom scattering lengths, and the trimer-atom to dimer-dimer reaction rates. Employing a potential renormalized by a large 2-body scattering length and a 3-body scale, we find all calculated observables to remain practically constant over the range $6\textrm{fm}^{-2}<\lambda<10\textrm{fm}^{-2}$. Divergences in scattering lengths emerge for critical 3-body parameters at which thresholds are degenerate. Such threshold effects are found to be independent of the regulator cutoff. Furthermore, at those critical points where the dimer-dimer and trimer-atom thresholds overlap, we predict an enhancement of the inelastic over the elastic scattering event. Such an inversion between elastic- and rearrangement-collision probabilities indicates a strong sensitivity of the 4-body reaction dynamics on the 3-body parameter at finite 2-body scale. This phenomenon is absent in earlier studies which differ in the renormalization scheme. As this discrepancy arises for all considered cutoffs, a more comprehensive parametrization of short-distance structure is necessary: sole cutoff variation does not reveal non-perturbative change in reaction rates conjectured to be due to a combined effect of the finite 2-body range and the specific choice for the 3-body parameter., Comment: 15 pages, 4 figures, 2 tables

We present a demonstration of remnant structural universality in a putative S-wave 2n-halo-bound $D^0nn$ system in the J=0, T=3/2 channel in an idealized zero coupling limit (ZCL) scenario eliminating sub-threshold decay channels. In particular, we estimate the one- and two-body matter density form factors along with the associated mean square distances and the $n-D^0-n$ opening angle. For this purpose, we carry out a leading order investigation in the context of an effective quantum mechanical Faddeev approach in the momentum representation. Using Jacobi momentum representation we build a complete set of partial wave projected basis in order to reconstruct the full three-body $D^0nn$ wavefunctions in terms of distinct subsystem rearrangement channels. By projecting onto the chosen basis, a set of coupled Faddeev integral equations are derived that describe the re-scattering dynamics of the coupled spin and isospin subsystems. Furthermore, by introducing short-distance two-body separable interactions, along with the scattering amplitudes (T-matrices) expressed via the so-called spectator functions, we establish a one-to-one correspondence with the well-known Skornyakov-Ter-Martirosyan integral equations used in the context of pionless/halo-EFT at leading order. A study of the regulator dependence of the integral equations reveals the underlying Efimovian character of three-body observables; in particular, those of the ground state being quite sensitive to the scale variations. Nevertheless, with the integral equations and three-body wavefunctions modified by the three-body force, such regulator dependence gets asymptotically suppressed in agreement with the renormalization group invariance. It is thereby concluded that for sufficiently small ground state three-body binding energy, the $D^0nn$ system in the ZCL scenario assumes a universal halo-bound structure., Comment: 50 pages, 15 figures

Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods has been largely applied to organic compounds, and only early efforts are available for open-shell systems such as transition metal and lanthanide complexes. In this work, we derive a numerical strategy to differentiate the molecular electronic Hamiltonian in the context of multi-reference ab initio methods and inclusive of spin-orbit coupling effects. We then provide a formulation of open quantum system dynamics able to predict the time evolution of the electrons' density matrix under the influence of a Markovian phonon bath up to fourth-order perturbation theory. We apply our method to Co(II) and Dy(III) molecular complexes exhibiting long spin relaxation times and successfully validate our strategy against the use of an effective spin Hamiltonian. Our study shed light on the nature of vibronic coupling, the importance of electronic excited states in spin relaxation, and the need for high-level computational chemistry to quantify it.

The open-radio access network (O-RAN) embraces cloudification and network function virtualization for base-band function processing by dis-aggregated radio units (RUs), distributed units (DUs), and centralized units (CUs). These enable the cloud-RAN vision in full, where multiple mobile network operators (MNOs) can install their proprietary or open RUs, but lease on-demand computational resources for DU-CU functions from commonly available open-clouds via open x-haul interfaces. In this paper, we propose and compare the performances of min-max fairness and Vickrey-Clarke-Groves (VCG) auction-based x-haul and DU-CU resource allocation mechanisms to create a multi-tenant O-RAN ecosystem that is sustainable for small, medium, and large MNOs. The min-max fair approach minimizes the maximum OPEX of RUs through cost-sharing proportional to their demands, whereas the VCG auction-based approach minimizes the total OPEX for all resources utilized while extracting truthful demands from RUs. We consider time-wavelength division multiplexed (TWDM) passive optical network (PON)-based x-haul interfaces where PON virtualization technique is used to flexibly provide optical connections among RUs and edge-clouds at macro-cell RU locations as well as open-clouds at the central office locations. Moreover, we design efficient heuristics that yield significantly better economic efficiency and network resource utilization than conventional greedy resource allocation algorithms and reinforcement learning-based algorithms., Comment: This article is accepted for publication in IEEE Transactions on Communications. Copyright @ IEEE 2023

Paramagnetic defects in diamond and hexagonal boron nitride possess a unique combination of spin and optical properties that make them prototypical solid-state qubits. Despite the coherence of these spin qubits being critically limited by spin-phonon relaxation, a full understanding of this process is not yet available. Here we apply ab initio spin dynamics simulations to this problem and quantitatively reproduce the experimental temperature dependence of spin relaxation time and spin coherence time. We demonstrate that low-frequency two-phonon modulations of the zero-field splitting are responsible for spin relaxation and decoherence, and point to the nature of vibrations in 2-dimensional materials as the culprit for their shorter coherence time. These results provide a novel interpretation to spin-phonon decoherence in solid-state paramagnetic defects, offer a new strategy to correctly interpret experimental results, and pave the way for the accelerated design of new spin qubits.

The study of how spin interacts with lattice vibrations and relaxes to equilibrium provides unique insights on its chemical environment and the relation between electronic structure and molecular composition. Despite its importance for several disciplines, ranging from magnetic resonance to quantum technologies, a convincing interpretation of spin dynamics in crystals of magnetic molecules is still lacking due to the challenging experimental determination of the correct spin relaxation mechanism. We apply ab initio spin dynamics to a series of twelve coordination complexes of Co(II) and Dy(III) ions selected among $\sim$240 compounds that largely cover the literature on single-molecule magnets and well represent different regimes of spin relaxation. Simulations reveal that the Orbach spin relaxation rate of known compounds mostly depends on the ions' zero-field splitting and little on the details of molecular vibrations. Raman relaxation is instead found to be also significantly affected by the features of low-energy phonons. These results provide a complete understanding of the factors limiting spin lifetime in single-molecule magnets and revisit years of experimental investigations by making it possible to transparently distinguish Orbach and Raman relaxation mechanisms.

Radio-isotopes produced via proton induced reaction holds special significance regarding nuclear medicine, astrophysical p-process, theragnostic and diagnostic processes. $^{76}$Br, $^{80m}$Br and $^{61}$Cu are positron emitter and they are useful in the functional studies via Positron Emission Tomography (PET), whereas $^{77}$Br bears the potential for the application in Single Photon Emission Computed Tomography (SPECT) which involves electron capture process. PET and SPECT have been in high application in medical physics, diagnostics, therapy and nuclear medicine. $^{99m}$Tc and $^{64}$Cu are two popular radionuclide which play important role in nuclear medicine, currently being used in bio-medical physics, bone scan, modern imaging, blood pool leveling, oncology and diagnosis of copper related diseases. This paper focus on the generation of recommended nuclear reaction cross sections for the production of some useful medical radio-isotopes using the experimental datasets obtained from EXFOR database and simulated datasets from nuclear reaction model codes TALYS-1.95 and EMPIRE-3.1.1. 95\% confidence interval has been implemented to ensure confidence and precision.

Cloud-based computing technology is one of the most significant technical advents of the last decade and extension of this facility towards access networks by aggregation of cloudlets is a step further. To fulfill the ravenous demand for computational resources entangled with the stringent latency requirements of computationally-heavy applications related to augmented reality, cognitive assistance and context-aware computation, installation of cloudlets near the access segment is a very promising solution because of its support for wide geographical network distribution, low latency, mobility and heterogeneity. In this paper, we propose a novel framework, Cloudlet Cost OptiMization over PASSIve Optical Network (CCOMPASSION), and formulate a nonlinear mixed-integer program to identify optimal cloudlet placement locations such that installation cost is minimized whilst meeting the capacity and latency constraints. Considering urban, suburban and rural scenarios as commonly-used network deployment models, we investigate the feasibility of the proposed model over them and provide guidance on the overall cloudlet facility installation over optical access network. We also study the percentage of incremental energy budget in the presence of cloudlets of the existing network. The final results from our proposed model can be considered as fundamental cornerstones for network planning with hybrid cloudlet network architectures., Comment: This paper is published in 2018 IEEE Conference on Computer Communications (INFOCOM). Copyright @ IEEE

The recently proposed open-radio access network (O-RAN) architecture embraces cloudification and network function virtualization techniques to perform the base-band function processing by dis-aggregated radio units (RUs), distributed units (DUs), and centralized units (CUs). This enables the cloud-RAN vision in full, where mobile network operators (MNOs) could install their own RUs, but then lease on-demand computational resources for the processing of DU and CU functions from commonly available open-cloud (O-Cloud) servers via open x-haul interfaces due to variation of load over the day. This creates a multi-tenant scenario where multiple MNOs share networking as well as computational resources. In this paper, we propose a framework that dynamically allocates x-haul and DU/CU resources in a multi-tenant O-RAN ecosystem with min-max fairness guarantees. This framework ensures that a maximum number of RUs get sufficient resources while minimizing the OPEX for their MNOs. Moreover, in order to provide an access network architecture capable of sustaining low-latency and high capacity between RUs and edge-computing devices, we consider time-wavelength division multiplexed (TWDM) passive optical network (PON)-based x-haul interfaces where the PON virtualization technique is used to provide a direct optical connection between end-points. This creates a virtual mesh interconnection among all the nodes such that the RUs can be connected to the Edge-Clouds at macro-cell RU locations as well as to the O-Cloud servers at the central office locations. Furthermore, we analyze the system performance with our proposed framework and show that MNOs can operate with a better cost-efficiency than baseline greedy resource allocation with uniform cost-sharing., Comment: This article is accepted for publication in IEEE International Conference on Communications (ICC) 2022. Copyright @ IEEE

The fifth-generation of mobile radio technologies is expected to be agile, flexible, and scalable while provisioning ultra-reliable and low-latency communication (uRLLC), enhanced mobile broadband (eMBB), and massive machine type communication (mMTC) applications. An efficient way of implementing these is by adopting cloudification, network function virtualization, and network slicing techniques with open-radio access network (O-RAN) architecture where the base-band processing functions are disaggregated into virtualized radio unit (RU), distributed unit (DU), and centralized unit (CU) over front/mid-haul interfaces. However, cost-efficient solutions are required for designing front/mid-haul interfaces and time-wavelength division multiplexed (TWDM) passive optical network (PON) appears as a potential candidate. Therefore, in this paper, we propose a framework for the optimal placement of RUs based on long-term network statistics and connecting them to open access-edge servers for hosting the corresponding DUs and CUs over front/mid-haul interfaces while satisfying the diverse QoS requirements of uRLLC, eMBB, and mMTC slices. In turn, we formulate a two-stage integer programming problem and time-efficient heuristics for users to RU association and flexible deployment of the corresponding DUs and CUs. We evaluate the O-RAN deployment cost and latency requirements with our TWDM-PON-based framework against urban, rural, and industrial areas and show its efficiency over the optical transport network (OTN)-based framework., Comment: This is the final version to be published in IEEE Transactions on Network and Service Management (TNSM). Copyright @ IEEE