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We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
Atomistic-to-Continuum (AtC) coupling methods are a novel means of computing the properties of a discrete crystal structure, such as those containing defects, that combine the accuracy of an atomistic (fully discrete) model with the…
We introduce a powerful iterative algorithm to compute protein folding pathways, with realistic all-atom force fields. Using the path integral formalism, we explicitly derive a modified Langevin equation which samples directly the ensemble…
Coupling constants of the pseudoscalar mesons to the octet baryons are calculated in the QCD sum rule approach. Two-point correlation function of the baryons are evaluated in a single meson state and the vacuum, which yields the designated…
We shall derive and propose several efficient overlapping domain decomposition methods for solving some typical linear inverse problems, including the identiffication of the flux, the source strength and the initial temperature in second…
The cornerstone of computational drug design is the calculation of binding affinity between two biological counterparts, especially a chemical compound, i.e., a ligand, and a protein. Predicting the strength of protein-ligand binding with…
We present a numerical method for convergence acceleration for multifidelity models of parameterized ordinary differential equations. The hierarchy of models is defined as trajectories computed using different timesteps in a time…
We extend the FE-DMN method to fully coupled thermomechanical two-scale simulations of composite materials. In particular, every Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN). Such a DMN…
Conformal surface parameterization is useful in graphics, imaging and visualization, with applications to texture mapping, atlas construction, registration, remeshing and so on. With the increasing capability in scanning and storing data,…
Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects…
This paper presents results and convergence study of the Global--Local Iterative Coupling through the implementation in the commercial software Abaqus making use of the co-simulation engine. A hierarchical modeling and simulation approach…
Subsurface flows are commonly modeled by advection-diffusion equations. Insufficient measurements or uncertain material procurement may be accounted for by random coefficients. To represent, for example, transitions in heterogeneous media,…
The novel non-isothermal Hot Forming and cold die Quenching (HFQ) process can enable the cost-effective production of complex shaped, high strength aluminium alloy panel components. However, the unfamiliarity of designing for the new…
Based on the microscopic model, the friction coefficient for the relative motion of nuclei in deep-inelastic heavy-ion collisions is calculated. The radial dependence of the friction coefficient is studied and the results are compared with…
One approach to achieving correct finite element assembly is to ensure that the local orientation of facets relative to each cell in the mesh is consistent with the global orientation of that facet. Rognes et al. have shown how to achieve…
Elucidating the biomechanical behavior of the myocardium is crucial for understanding cardiac physiology, but cannot be directly inferred from clinical imaging and typically requires finite element (FE) simulations. However, conventional FE…
In this article, we propose a new method for calculating the mixed correlation coefficient (Pearson, polyserial and polychoric) matrix and its covariance matrix based on the GMM framework. We build moment equations for each coefficient and…
As more and more multiphysics effects are entering the field of CFD simulations, this raises the question how they can be accurately captured in gradient computations for shape optimization. The latter has been successfully enriched over…
We present a method to determine the complex coupling parameter of a two-coupled-modes system by directly measuring the coupled eigenmodes rather than their eigenvalues. This method is useful because mode-mixing can be observed even if…
The oversampling multiscale finite element method (MsFEM) is one of the most popular methods for simulating composite materials and flows in porous media which may have many scales. But the method may be inapplicable or inefficient in some…