A static quantum embedding scheme based on coupled cluster theory.

We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller-Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller-Plesset (MP2) and CC works by Nooijen [J.

Emergent mesoscale correlations in active solids with noisy chiral dynamics.

We present the linear response theory for an elastic solid composed of active Brownian particles with intrinsic individual chirality, deriving both a normal mode formulation and a continuum elastic formulation. Using this theory, we compute analytically the velocity correlations and energy spectra under different conditions, showing an excellent agreement with simulations. We generate the corresponding phase diagram, identifying chiral and achiral disordered regimes (for high chirality or noise levels), as well as chiral and achiral states with mesoscopic-range order (for low chirality and noise).

Rural healthcare workforce preparation, response, and work during the COVID-19 pandemic in Australia: Lessons learned from in-depth interviews with rural health service leaders.

Background: Low population density, geographic spread, limited infrastructure and higher costs are unique challenges in the delivery of healthcare in rural areas. During the COVID-19 pandemic, emergency powers adopted globally to slow the spread of transmission of the virus included population-wide lockdowns and restrictions upon movement, testing, contact tracing and vaccination programs. The aim of this research was to document the experiences of rural health service leaders as they prepared for the emergency pandemic response, and to derive from this the lessons learned for workforce preparedness to inform recommendations for future policy and emergency planning.

On the evidence of helico-spiralling recirculation within coherent cores of eddies using Lagrangian approach.

Oceanic eddies exhibit remarkable coherence and longevity compared to other transient features in the surrounding flow. They possess the ability to transport properties over extensive distances while maintaining their material identity intact. The Lagrangian Coherent Structure (LCS) framework has proven effective in capturing these coherent eddies, where they display a solid-body-like rotation.

Comparing Self-Consistent and Vertex-Corrected (Γ) Accuracy for Molecular Ionization Potentials.

We test the performance of self-consistent and several representative implementations of vertex-corrected (Γ). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials and some inner valence shell excitations). For small molecules, when comparing against state-of-the-art wave function techniques, our results show that full self-consistency in the scheme either systematically outperforms vertex-corrected or gives results of at least comparative quality.

F-box protein FBXB-65 regulates anterograde transport of the kinesin-3 motor UNC-104 through a PTM near its cargo-binding PH domain.

Axonal transport in neurons is essential for cargo movement between the cell body and synapses. Caenorhabditis elegans UNC-104 and its homolog KIF1A are kinesin-3 motors that anterogradely transport precursors of synaptic vesicles (pre-SVs) and are degraded at synapses. However, in C.

Recent changes in the upper oceanic water masses over the Indian Ocean using Argo data.

Utilizing Argo data from 2003 to 2019, we examine thermohaline changes in the Indian Ocean within the upper 700 m. Widespread warming is observed except in the Southern Indian Ocean. Increasing salinity is obtained over all regions except the Bay of Bengal and Southern Indian Ocean.

Noise-Induced Quenched Disorder in Dense Active Systems.

We report and characterize the emergence of a noise-induced state of quenched disorder in a generic model describing a dense sheet of active polar disks. In this state, self-propelled disks become jammed with random orientations, only displaying small fluctuations about their mean positions and headings. The quenched disorder phase appears at intermediate noise levels, between moving polar order and standard dynamic disorder.

Triple Excitations in Green's Function Coupled Cluster Solver for Studies of Strongly Correlated Systems in the Framework of Self-Energy Embedding Theory.

Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of describing higher correlation effects. Ideally, such a chosen fragment should contain multiple orbitals responsible for the chemical and physical behavior of the compound.

How Effective Are Non-Operative Intra-Articular Treatments for Bone Marrow Lesions in Knee Osteoarthritis in Adults? A Systematic Review of Controlled Clinical Trials.

Knee osteoarthritis (KOA) is a progressive joint disease and a leading source of chronic pain and disability. OA-bone marrow lesions (BMLs) are a recognised aetiopathological feature of KOA. Several intra-articular injectable therapies are recommended and used for management of KOA.

Biodegradation of Paper Wastes by Freshwater Snails: Implications for Management.

The different types of paper wastes constitute a major portion of municipal solid waste. The present study was aimed to justify the use of freshwater snails for the biological degradation of the paper waste and subsequent availability of cellulose from fecal matter. Three aquatic snails , , and were used to degrade newsprint, cardboard, and common writing paper as paper waste.

Self-propulsion with speed and orientation fluctuation: Exact computation of moments and dynamical bistabilities in displacement.

We consider the influence of active speed fluctuations on the dynamics of a d-dimensional active Brownian particle performing a persistent stochastic motion. The speed fluctuation brings about a dynamical anisotropy even in the absence of shape anisotropy. We use the Laplace transform of the Fokker-Planck equation to obtain exact expressions for time-dependent dynamical moments.

Exploring Coupled Cluster Green's Function as a Method for Treating System and Environment in Green's Function Embedding Methods.

Within the self-energy embedding theory (SEET) framework, we study the coupled cluster Green's function (GFCC) method in two different contexts: as a method to treat either the system or the environment present in the embedding construction. Our study reveals that when GFCC is used to treat the environment we do not see improvement in total energies in comparison to the coupled cluster method itself. To rationalize this puzzling result, we analyze the performance of GFCC as an impurity solver with a series of transition metal oxides.

Borohydride and metallic copper as a robust dehalogenation system: Selectivity assessment and system optimization.

Hydrodechlorination (HDC) using noble-metal catalysts in the presence of H-donors is a promising tool for the treatment of water contaminated by halogenated organic compounds (HOCs). Cu is an attractive alternative catalyst to noble metals since it is cheaper than Pd, Rh, or Pt and more stable against deactivation. Cu with borohydride (BH) as reductant (copper-borohydride reduction system; CBRS) was applied here for the treatment of saturated aliphatic HOCs.

Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian.

We report an implementation of the core-valence separation approach to the four-component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD) for the calculation of relativistic core-ionization potentials and core-excitation energies. With this implementation, which is capable of exploiting double group symmetry, we investigate the effects of the different CVS-EOM-CCSD variants and the use of different Hamiltonians based on the exact two-component (X2C) framework on the energies of different core-ionized and -excited states in halogen- (CHI, HX, and X, X = Cl-At) and xenon-containing (Xe, XeF) species. Our results show that the X2C molecular mean-field approach [Sikkema, J.

A semiflexible polymer in a gliding assay: reentrant transition, role of turnover and activity.

We consider a model of an extensible semiflexible filament moving in two dimensions on a motility assay of motor proteins represented explicitly as active harmonic linkers. Their heads bind stochastically to polymer segments within a capture radius, and extend along the filament in a directed fashion before detaching. Both the extension and detachment rates are load-dependent and generate an active drive on the filament.

The DIRAC code for relativistic molecular calculations.

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-component relativistic molecular calculations at the level of Hartree-Fock, Kohn-Sham (including range-separated theory), multiconfigurational self-consistent-field, multireference configuration interaction, electron propagator, and various flavors of coupled cluster theory. At the self-consistent-field level, a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large extent may be defined by the user and further analyzed through a powerful visualization module.

Active Brownian particles: mapping to equilibrium polymers and exact computation of moments.

It is well known that the path probabilities of Brownian motion correspond to the equilibrium configurational probabilities of flexible Gaussian polymers, while those of active Brownian motion correspond to in-extensible semiflexible polymers. Here we investigate the properties of the equilibrium polymer that corresponds to the trajectories of particles acted on simultaneously by both Brownian and active noise. Through this mapping we can see interesting crossovers in the mechanical properties of the polymer with changing contour length.

Coupled Cluster as an Impurity Solver for Green's Function Embedding Methods.

We investigate the performance of Green's function coupled cluster singles and doubles (CCSD) method as a solver for Green's function embedding methods. To develop an efficient CC solver, we construct the one-particle Green's function from the coupled cluster (CC) wave function based on the non-Hermitian Lanczos algorithm. The major advantage of this method is that its scaling does not depend on the number of frequency points.

Predictive Simulations of Ionization Energies of Solvated Halide Ions with Relativistic Embedded Equation of Motion Coupled Cluster Theory.

A subsystem approach for obtaining electron binding energies in the valence region is presented and applied to the case of halide ions (X^{-},X=F-At) in water. This approach is based on electronic structure calculations combining the relativistic equation-of-motion coupled cluster method for electron detachment and density functional theory via the frozen density embedding approach, using structures from classical molecular dynamics with polarizable force fields for discrete systems (in our study, droplets containing the anion and 50 water molecules). Our results indicate that one can accurately capture both the large solvent effect observed for the halides and the splitting of their ionization signals due to the increasingly large spin-orbit coupling of the p_{3/2}-p_{1/2} manifold across the series, at an affordable computational cost.

Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states.

We report in this paper an implementation of a 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential, electron affinity, and excitation energy. In this work, we utilize the previously developed double group symmetry-based generalized tensor contraction scheme and also extend it in order to carry out tensor contractions involving non-totally symmetric and odd-ranked tensors. Several approximated spin-free and two-component Hamiltonians can also be accessed in this implementation.

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J.

Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling.

We present a formulation and implementation of the calculation of (orbital-unrelaxed) expectation values at the 4-component relativistic coupled cluster level with spin-orbit coupling included from the start. The Lagrangian-based analytical energy derivative technique constitutes the basic theoretical framework of this work. The key algorithms for single reference relativistic coupled cluster have been implemented using routines for general tensor contractions of up to rank-2 tensors in which the direct product decomposition scheme is employed to benefit from double group symmetry.