相关论文: A One-Dimensional Symmetric Force-Based Blending M…

We present a theoretical analysis of a simple model of the depinning of an anchored semiflexible polymer from a fixed planar substrate in (1+1) dimensions. We consider a polymer with a discrete sequence of pinning sites along its contour.…

Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…

Strongly interacting one-dimensional (1D) Bose-Fermi mixtures form a tunable XXZ spin chain. Within the spin-chain model developed here, all properties of these systems can be calculated from states representing the ordering of the bosons…

The paper establishes a methodology to overcome the difficulty of dynamic frame alignment and system separation in impedance modeling of ac grids, and thereby enables impedance-based whole-system modeling of generator-converter composite…

Computing equilibrium concentrations of molecular complexes is generally analytically intractable and requires numerical approaches. In this work we focus on the polymer-monomer level, where indivisible molecules (monomers) combine to form…

The need for suitable many or infinite fermion correlation functions to describe some low dimensional strongly correlated systems is discussed. This is linked to the need for a correlated basis, in which the ground state may be postive…

The ever-increasing power of supercomputers coupled with highly scalable simulation codes have made molecular dynamics an indispensable tool in applications ranging from predictive modeling of materials to computational design and discovery…

A flexoelectric peridynamic (PD) theory is proposed. Using the PD framework, the formulation introduces, perhaps for the first time, a nanoscale flexoelectric coupling that entails non-uniform strain in centrosymmetric dielectrics. This…

We consider energetics and structural properties of a many particle system in one dimension with pairwise contact interactions confined in a parabolic external potential. To render the problem analytically solvable, we use the harmonic…

Modeling and simulation of fluid-structure interactions are crucial to the success of aerospace engineering. This work addresses a novel hybrid algorithm that models the close coupling between compressible flows and deformable materials…

We formulate a patch test consistent atomistic-to-continuum coupling (a/c) scheme that employs a second-order (potentially higher-order) finite element method in the material bulk. We prove a sharp error estimate in the energy-norm, which…

We study ultracold superfluid Bose-Fermi mixtures in three dimensions, with stronger confinement along one or two directions, using a non-perturbative beyond-mean-field model for bulk chemical potential valid along the weak-coupling to…

Synthetic dimensions provide a powerful approach for simulating condensed matter physics in cold atoms and photonics, whereby a set of discrete degrees of freedom are coupled together and re-interpreted as lattice sites along an artificial…

New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…

Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect…

Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…

We extend the Balancing Domain Decomposition by Constraints (BDDC) method to flows in porous media discretised by mixed-hybrid finite elements with combined mesh dimensions. Such discretisations appear when major geological fractures are…

A strong-coupling-perturbation theory around the Atomic Limit of the Anderson model with large $U$ for a localized $f$-orbital coupled to a conduction-electron band is presented. Although an auxiliary-particle representation is {\em not}…

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…

This paper discusses a consensus-based alternating direction method of multipliers (ADMM) approach to solve the multi-area coordinated network-constrained unit commitment (NCUC) problem in a distributed manner. Due to political and…