相关论文: Force-Based Atomistic/Continuum Blending for Multi…
The results of an extensive study of B-meson properties in quenched lattice QCD are presented. The studies are carried out in the static quark limit where the b-quark is taken to be infinitely massive. Our computations rely on a multistate…
The implementation and validation of the adaptive buffered force QM/MM method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for…
In this paper we investigate the benefits of using Z(2)xZ(2) single timeslice stochastic sources for the calculation of light quark physics on the lattice. Meson 2-point correlators measured using sources stochastic in only spin and those…
In this paper, we develop an accurate and efficient framework for computing subwavelength guided modes in high-contrast periodic media with line defects, based on a tight-binding approximation. The physical problem is formulated as an…
In this paper, we present a mixed Generalized Multiscale Finite Element Method (GMsFEM) for solving flow in heterogeneous media. Our approach constructs multiscale basis functions following a GMsFEM framework and couples these basis…
We study a force-based hybrid method that couples atomistic model with Cauchy-Born elasticity model with sharp transition interface. We identify stability conditions that guarantee the convergence of the hybrid scheme to the solution of the…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
The COMPASS force field has been successfully applied in a large number of materials simulations, including the analysis of structural, electrical, thermal, and mechanical properties of carbon nanoparticles. This force field has been…
In this paper the elementary moves of the BFACF-algorithm for lattice polygons are generalised to elementary moves of BFACF-style algorithms for lattice polygons in the body-centred (BCC) and face-centred (FCC) cubic lattices. We prove that…
We present results of the first lattice QCD calculations of $B_c \to B_s$ and $B_c \to B_d$ weak matrix elements. Form factors across the entire physical $q^2$ range are then extracted and extrapolated to the physical-continuum limit before…
Quasi-periodic solutions with multiple base frequencies exhibit the feature of $2\pi$-periodicity with respect to each of the hyper-time variables. However, it remains a challenge work, due to the lack of effective solution methods, to…
In this paper, a lattice Boltzmann (LB) model is presented for axisymmetric multiphase flows. Source terms are added to a two-dimensional standard lattice Boltzmann equation (LBE) for multiphase flows such that the emergent dynamics can be…
Flagship neutrino oscillation experiments depend on precise and accurate theoretical knowledge of neutrino-nucleon cross sections across a variety of energies and interaction mechanisms. Key ingredients to the amplitudes that make up these…
We use a regular arrangement of kirigami elements to demonstrate an inverse design paradigm for folding a flat surface into complex target configurations. We first present a scheme using arrays of disclination defect pairs on the dual to…
In this paper, we consider an approximation method, and a novel general analysis, for second-order elliptic differential equations with heterogeneous multiscale coefficients. We obtain convergence of the Generalized Multi-scale Finite…
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach for tantalum. As input data to the FF we use the linearized…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
The rigorous convergence analysis of adaptive finite element methods for regularized variational models of quasi-static brittle fracture in strain-limiting elastic solids is presented. This work introduces two novel adaptive mesh refinement…
The numerical technique of Lattice QCD holds the promise of connecting the nuclear forces, nuclei, the spectrum and structure of hadrons, and the properties of matter under extreme conditions with the underlying theory of the strong…
In this paper, we extensively investigate the new algorithm known as the multi-step BCFW recursion relations. Many interesting mathematical properties are found and understanding these aspects, one can find a systematic way to complete the…