Physics picture from neutron scattering study on Fe-based superconductors

Neutron scattering, with its ability to measure the crystal structure, the magnetic order, and the structural and magnetic excitations, plays an active role in investigating various families of Fe-based high-Tc superconductors. Three different types of antiferromag- netic orders have been discovered in the Fe plane, but two of them cannot be explained by the spin-density-wave (SDW) mechanism of nesting Fermi surfaces. Noticing the close relation between antiferromagnetic order and lattice distortion in orbital ordering from previous studies on manganites and other oxides, we have advocated orbital or- dering as the underlying common mechanism for the structural and antiferromagnetic transitions in the 1111, 122 and 11 parent compounds. We observe the coexistence of antiferromagnetic order and superconductivity in the (Ba,K)Fe2 As2 system, when its phase separation is generally accepted. Optimal Tc is proposed to be controlled by the local FeAs4 tetrahedron from our investigation on the 1111 materials. The Bloch phase coherence of the Fermi liquid is found crucial to the occurrence of bulk superconductiv- ity in iron chalcogenides of both the 11 and the 245 families. Iron chalcogenides carry a larger staggered magnetic moment (> 2{\mu}B /Fe) than that in iron pnictides (< 1{\mu}B /Fe) in the antiferromagnetic order. Normal state magnetic excitations in the 11 supercon- ductor are of the itinerant nature while in the 245 superconductor the spin-waves of localized moments. The observation of superconducting resonance peak provides a cru- cial piece of information in current deliberation of the pairing symmetry in Fe-based superconductors.Comment: 9 page

Parameter optimization in differential geometry based solvation models

Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically couple polar and nonpolar interactions in a self-consistent framework. Our earlier study indicates that DG based nonpolar solvation model outperforms other methods in nonpolar solvation energy predictions. However, the DG based full solvation model has not shown its superiority in solvation analysis, due to its difficulty in parametrization, which must ensure the stability of the solution of strongly coupled nonlinear Laplace-Beltrami and Poisson-Boltzmann equations. In this work, we introduce new parameter learning algorithms based on perturbation and convex optimization theories to stabilize the numerical solution and thus achieve an optimal parametrization of the DG based solvation models. An interesting feature of the present DG based solvation model is that it provides accurate solvation free energy predictions for both polar and nonploar molecules in a unified formulation. Extensive numerical experiment demonstrates that the present DG based solvation model delivers some of the most accurate predictions of the solvation free energies for a large number of molecules.Comment: 19 pages, 12 figures, convex optimizatio

Accurate, robust and reliable calculations of Poisson-Boltzmann solvation energies

Developing accurate solvers for the Poisson Boltzmann (PB) model is the first step to make the PB model suitable for implicit solvent simulation. Reducing the grid size influence on the performance of the solver benefits to increasing the speed of solver and providing accurate electrostatics analysis for solvated molecules. In this work, we explore the accurate coarse grid PB solver based on the Green's function treatment of the singular charges, matched interface and boundary (MIB) method for treating the geometric singularities, and posterior electrostatic potential field extension for calculating the reaction field energy. We made our previous PB software, MIBPB, robust and provides almost grid size independent reaction field energy calculation. Large amount of the numerical tests verify the grid size independence merit of the MIBPB software. The advantage of MIBPB software directly make the acceleration of the PB solver from the numerical algorithm instead of utilization of advanced computer architectures. Furthermore, the presented MIBPB software is provided as a free online sever.Comment: 15 pages, 3 figure

Matched Interface and Boundary Method for Elasticity Interface Problems

Elasticity theory is an important component of continuum mechanics and has had widely spread applications in science and engineering. Material interfaces are ubiquity in nature and man-made devices, and often give rise to discontinuous coefficients in the governing elasticity equations. In this work, the matched interface and boundary (MIB) method is developed to address elasticity interface problems. Linear elasticity theory for both isotropic homogeneous and inhomogeneous media is employed. In our approach, Lam$\acute{e}$'s parameters can have jumps across the interface and are allowed to be position dependent in modeling isotropic inhomogeneous material. Both strong discontinuity, i.e., discontinuous solution, and weak discontinuity, namely, discontinuous derivatives of the solution, are considered in the present study. In the proposed method, fictitious values are utilized so that the standard central finite different schemes can be employed regardless of the interface. Interface jump conditions are enforced on the interface, which in turn, accurately determines fictitious values. We design new MIB schemes to account for complex interface geometries. In particular, the cross derivatives in the elasticity equations are difficult to handle for complex interface geometries. We propose secondary fictitious values and construct geometry based interpolation schemes to overcome this difficulty. Numerous analytical examples are used to validate the accuracy, convergence and robustness of the present MIB method for elasticity interface problems with both small and large curvatures, strong and weak discontinuities, and constant and variable coefficients. Numerical tests indicate second order accuracy in both $L_\infty$ and $L_2$ norms.Comment: 27 pages, 11 figure

Multimodal Emotion Recognition Using Multimodal Deep Learning

To enhance the performance of affective models and reduce the cost of acquiring physiological signals for real-world applications, we adopt multimodal deep learning approach to construct affective models from multiple physiological signals. For unimodal enhancement task, we indicate that the best recognition accuracy of 82.11% on SEED dataset is achieved with shared representations generated by Deep AutoEncoder (DAE) model. For multimodal facilitation tasks, we demonstrate that the Bimodal Deep AutoEncoder (BDAE) achieves the mean accuracies of 91.01% and 83.25% on SEED and DEAP datasets, respectively, which are much superior to the state-of-the-art approaches. For cross-modal learning task, our experimental results demonstrate that the mean accuracy of 66.34% is achieved on SEED dataset through shared representations generated by EEG-based DAE as training samples and shared representations generated by eye-based DAE as testing sample, and vice versa

Accurate, robust and reliable calculations of Poisson-Boltzmann binding energies

Poisson-Boltzmann (PB) model is one of the most popular implicit solvent models in biophysical modeling and computation. The ability of providing accurate and reliable PB estimation of electrostatic solvation free energy, $\Delta G_{\text{el}}$, and binding free energy, $\Delta\Delta G_{\text{el}}$, is of tremendous significance to computational biophysics and biochemistry. Recently, it has been warned in the literature (Journal of Chemical Theory and Computation 2013, 9, 3677-3685) that the widely used grid spacing of $0.5$ \AA $$ produces unacceptable errors in $\Delta\Delta G_{\text{el}}$ estimation with the solvent exclude surface (SES). In this work, we investigate the grid dependence of our PB solver (MIBPB) with SESs for estimating both electrostatic solvation free energies and electrostatic binding free energies. It is found that the relative absolute error of $\Delta G_{\text{el}}$ obtained at the grid spacing of $1.0$ \AA $$ compared to $\Delta G_{\text{el}}$ at $0.2$ \AA $$ averaged over 153 molecules is less than 0.2\%. Our results indicate that the use of grid spacing $0.6$ \AA $$ ensures accuracy and reliability in $\Delta\Delta G_{\text{el}}$ calculation. In fact, the grid spacing of $1.1$ \AA $$ appears to deliver adequate accuracy for high throughput screening.Comment: 26 pages, 7 figure

Dineutron correlations and BCS-BEC crossover in nuclear matter with the Gogny pairing force

The dineutron correlations and the crossover from superfluidity of neutron Cooper pairs in the $^1S_0$ pairing channel to Bose-Einstein condensation (BEC) of dineutron pairs in both symmetric and neutron matter are studied within the relativistic Hartree-Bogoliubov theory, with the effective interaction PK1 of the relativistic mean-field approach in the particle-hole channel and the finite-range Gogny force in the particle-particle channel. The influence of the pairing strength on the behaviors of dineutron correlations is investigated. It is found that the neutron pairing gaps at the Fermi surface from three adopted Gogny interactions are smaller at low densities than the one from the bare nucleon-nucleon interaction Bonn-B potential. From the normal (anomalous) density distribution functions and the density correlation function, it is confirmed that a true dineutron BEC state does not appear in nuclear matter. In the cases of the Gogny interactions, the most BEC-like state may appear when the neutron Fermi momentum $k_{Fn}\thicksim0.3 \rm{fm^{-1}}$. Moreover, based on the newly developed criterion for several characteristic quantities within the relativistic framework, the BCS-BEC crossover is supposed to realize in a revised density region with $k_{Fn}\in[0.15,0.63] \rm{fm^{-1}}$ in nuclear matter.Comment: 11 pages, 5 figures, 1 table, Accepted by Nuclear Physics

Spin dynamics in a hole-doped S=1/2 Heisenberg antiferromagnet with a disordered ground state

Only 3% hole doping by Li is sufficient to suppress the long-range antiferromagnetic order in La2CuO4. Spin dynamics in such a disordered state was investigated with measurements of the dynamic magnetic structure factor S(omega,q), using cold neutron spectroscopy, for La2(Cu0.94Li0.06)O4. The S(omega,q) is found to sharply peak at (pi,pi), and its dynamics to be relaxational. Confirming theoretical expectation for the quantum disordered 2D S=1/2 Heisenberg antiferromagnet, the energy scale saturates at a finite value at low temperatures. Possible connection to the ``pseudo spin gap'' phenomenon observed in the NMR/NQR studies on underdoped cuprates is discussed.Comment: 4 pages, 3 figure

Estimates for a class of Hessian type fully nonlinear parabolic equations on Riemannian manifolds

In this paper, we derive a priori estimates for the gradient and second order derivatives of solutions to a class of Hessian type fully nonlinear parabolic equations with the first initial-boundary value problem on Riemannian manifolds. These a priori estimates are derived under conditions which are nearly optimal. Especially, there are no geometric restrictions on the boundary of the Riemannian manifolds. And as an application, the existence of smooth solutions to the first initial-boundary value problem even for infinity time is obtained.Comment: 14 page

Sharp-interface model for simulating solid-state dewetting in three dimensions

The problem of simulating solid-state dewetting of thin films in three dimensions (3D) by using a sharp-interface approach is considered in this paper. Based on the thermodynamic variation, a speed method is used for calculating the first variation to the total surface energy functional. The speed method shares more advantages than the traditional use of parameterized curves (or surfaces), e.g., it is more intrinsic and its variational structure (related with Cahn-Hoffman $\boldsymbol{\xi}$-vector) is clearer and more direct. By making use of the first variation, necessary conditions for the equilibrium shape of the solid-state dewetting problem is given, and a kinetic sharp-interface model which includes the surface energy anisotropy is also proposed. This sharp-interface model describes the interface evolution in 3D which occurs through surface diffusion and contact line migration. By solving the proposed model, we perform lots of numerical simulations to investigate the evolution of patterned films, e.g., the evolution of a short cuboid and pinch-off of a long cuboid. Numerical simulations in 3D demonstrate the accuracy and efficacy of the sharp-interface approach to capture many of the complexities observed in solid-state dewetting experiments.Comment: 24 pages, 12 figure