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Applications of new techniques in machine learning are speeding up progress in research in various fields. In this work, we construct and evaluate a deep neural network (DNN) to be used within a Bayesian statistical framework as a faster and more reliable alternative to the Gaussian Process (GP) emulator of an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model simulator of heavy-ion reactions at intermediate beam energies. We found strong evidence of DNN being able to emulate the IBUU simulator's prediction on the strengths of protons' directed and elliptical flow very efficiently even with small training datasets and with accuracy about ten times higher than the GP. Limitations of our present work and future improvements are also discussed., Comment: Added more results and discussions. Phys. Rev. C in press

Reservoir computing (RC) is a machine learning paradigm that excels at dynamical systems analysis. Photonic RCs, which perform implicit computation through optical interactions, have attracted increasing attention due to their potential for low latency predictions. However, most existing photonic RCs rely on a nonlinear physical cavity to implement system memory, limiting control over the memory structure and requiring long warm-up times to eliminate transients. In this work, we resolve these issues by demonstrating a photonic next-generation reservoir computer (NG-RC) using a fiber optic platform. Our photonic NG-RC eliminates the need for a cavity by generating feature vectors directly from nonlinear combinations of the input data with varying delays. Our approach uses Rayleigh backscattering to produce output feature vectors by an unconventional nonlinearity resulting from coherent, interferometric mixing followed by a quadratic readout. Performing linear optimization on these feature vectors, our photonic NG-RC demonstrates state-of-the-art performance for the observer (cross-prediction) task applied to the R\"ossler, Lorenz, and Kuramoto-Sivashinsky systems. In contrast to digital NG-RC implementations, this scheme is easily scalable to high-dimensional systems while maintaining low latency and low power consumption., Comment: 36 pages, 10 figures

Prussian blue was the world's first synthetic dye. Its structural, optical and magnetic properties have led to many applications in technology and medicine, and provide paradigms for understanding coordination polymers, framework materials and mixed-valence compounds. The intense red absorption of Prussian blue that characterises chemical and physical properties critical to many of these applications is now shown to arise from localised intervalence charge transfer transitions within two chromophoric variants (ligand isomers) of an idealised "dimer" fragment {(NC)5FeII}(mu-CN){FeIII(NC)3(H2O)2}. This fragment is only available in modern interpretations of the material's crystal structure, with the traditional motif {(NC)5FeII}(mu-CN){FeIII(NC)5} shown not to facilitate visible absorption. Essential to the analysis is the demonstration, obtained independently using absorption and magnetic circular dichroism spectroscopies, that spectra of Prussian blues are strongly influenced by particle size and (subsequent) light scattering. These interpretations are guided and supported by density functional theory calculations (CAM-B3LYP), supplemented by coupled cluster and Bethe-Salpeter spectral simulations, as well as electron paramagnetic resonance spectroscopy of Prussian blue and a model molecular dimeric ion [Fe2(CN)11]6-.

A summary is presented of the properties of the coefficient matrices formed by expanding the two-body reduced density matrix in a complete set of two-electron wave functions. Calculating the relationship between the many electron wave function and these so-called two-body density matrices enables the derivation of necessary $N$-representability conditions that ensure a given matrix obeys the postulates of many-body quantum mechanics., Comment: Combined into arXiv:2112.11400

It is virtually impossible to directly solve the Schr\"odinger equation for a many-electron wave function due to the exponential growth in degrees of freedom with increasing particle number. The two-body reduced density matrix (2-RDM) formalism reduces this coordinate dependence to that of four particles irrespective of the wave function's dimensionality, providing a promising path to solve the many-body problem. Unfortunately, errors arise in this approach because the 2-RDM cannot practically be constrained to guarantee that it corresponds to a valid wave function. Here we approach this so-called $N$-representability problem by expanding the 2-RDM in a complete basis of two-electron wave functions and studying the matrix formed by the expansion coefficients. This quantity, which we call the geminal density matrix (GDM), is found to evolve in time by a unitary transformation that preserves $N$-representability. This evolution law enables us to calculate eigenstates of strongly correlated systems by a fictitious adiabatic evolution in which the electron-electron interaction is slowly switched on. We show how this technique is used to diagonalize atomic Hamiltonians, finding that the problem reduces to the solution of $\sim N(N-1)/2$ two-electron eigenstates of the Helium atom on a grid of electron-electron interaction scaling factors., Comment: 17 pages, 1 figure

This paper presents three-photon absorption (3PA) measurement results for nine direct-gap semiconductors, including full 3PA spectra for ZnSe, ZnS, and GaAs. These results, along with our theory of 3PA using an 8-band Kane model (4 bands with double spin degeneracy), help to explain the significant disagreements between experiments and theory in the literature to date. 3PA in the 8-band model exhibits quantum interference between the various possible pathways that is not observed in previous 2-band theories. We present measurements of degenerate 3PA coefficients in InSb, GaAs, CdTe, CdSe, ZnTe, CdS, ZnSe, ZnO, and ZnS. We examine bandgap, Eg, scaling using 2-band tunneling and perturbation theories that show agreement with the predicted Eg^-7 dependence; however, For those semiconductors for which we measured full 3PA spectra, we observe significant discrepancies with both 2-band theories. On the other hand, our 8-band model shows excellent agreement with the spectral data. We then use our 8-band theory to predict the 3PA spectra for 15 different semiconductors in their zincblende form. These results allow prediction and interpretation of the 3PA coefficients for various narrow to wide bandgap semiconductors., Comment: 20 pages

We present femtosecond pump-probe measurements of the nondegenerate (1960$\,$nm excitation and 1176--1326$\,$nm probe) two-photon absorption spectra of 8 $\,$nm GaAs/12$\,$nm Al$_{0.32}$Ga$_{0.68}$As quantum well waveguides. Experiments were performed with light pulses co-polarized normal and tangential to the quantum well plane. The results are compared to perturbative calculations of transition rates between states determined by the $\mathbf{k}\cdot\mathbf{p}$ method with an 8 or 14 band basis. We find excellent agreement between theory and experiment for normal polarization, then use the model to support predictions of orders-of-magnitude enhancement of nondegenerate two-photon absorption as one constituent photon energy nears an intersubband resonance., Comment: 13 pages, 8 figures