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

The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…

In a recent paper (see [7]), a quasi-nonlocal coupling method was introduced to seamlessly bridge a nonlocal diffusion model with the classical local diffusion counterpart in a one-dimensional space. The proposed coupling framework removes…

Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…

A continuum model for a population of self-propelled particles interacting through nematic alignment is derived from an individual-based model. The methodology consists of introducing a hydrodynamic scaling of the corresponding mean-field…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…

In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…

The accurate approximation of critical strains for lattice instability is a key criterion for predictive computational modeling of materials. In this paper, we present a comparison of the lattice stability for atomistic chains modeled by…

We present atomistic molecular dynamics simulations of two Polyethylene systems where all entanglements are trapped: a perfect network, and a melt with grafted chain ends. We examine microscopically at what level topological constraints can…

The paper extends the formulation of a 2D geometrically exact beam element proposed in our previous paper [1] to curved elastic beams. This formulation is based on equilibrium equations in their integrated form, combined with the kinematic…

We demonstrate that tunable attractive (bonding) and repulsive (anti-bonding) forces can arise in highly asymmetric structures coupled to external radiation, a consequence of the bonding/anti-bonding level repulsion of guided-wave…

We develop a strong-coupling ($t \ll U$) expansion technique for calculating the density profile for bosonic atoms trapped in an optical lattice with an overall harmonic trap at finite temperature and finite on site interaction in the…

The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we…

We discuss hybrid atomistic-continuum methods for multiscale hydrodynamic applications. Both dense fluid and dilute gas formulations are considered. The choice of coupling method and its relation to the fluid physics is discussed. The…

A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…

In this paper, we study the localization phenomena in a slender cylinder composed of an incompressible hyperelastic material subjected to axial tension. We aim to construct the analytical solutions based on a three-dimensional setting and…

QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…

In the Dimension Embedded in Unified Symmetry (Adrian Sabin Popescu, D.E.U.S. (Dimension Embedded in Unified Symmetry), p. 221-247, Ed. Cartea Universitara, Bucuresti, ISBN 978-973-731-519-9 (arXiv:0704.2670) (2007)) book we made a…

The Atomic Cluster Expansion (Drautz, Phys. Rev. B 99, 2019) provides a framework to systematically derive polynomial basis functions for approximating isometry and permutation invariant functions, particularly with an eye to modelling…

Complex fluid-fluid interfaces featuring mesoscale structures with adsorbed particles are key components of newly designed materials which are continuously enriching the field of soft matter. Simulation tools which are able to cope with the…