Atomistic-to-continuum (a/c) coupling methods are a class of computational multiscale
schemes that combine the accuracy of atomistic models with the efficiency of continuum …

Multiscale modeling aims to solve problems at the engineering (macro) scale while
considering the complexity of the microstructure with minimum cost. Generally, two scales …

The quasicontinuum (QC) method coarse-grains crystalline atomic ensembles in order to
bridge the scales from individual atoms to the micro-and mesoscales. A crucial cornerstone …

We formulate an energy-based atomistic-to-continuum coupling method based on blending
the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results …

The quasicontinuum (QC) method has become a popular technique to bridge the gap
between atomistic and continuum length scales in crystalline solids. In contrast to many …

In the present paper, the well-established Gurtin-Murdoch theory of surface elasticity (Gurtin
and Murdoch, 1975, 1978) is revisited from an orbital-free density functional theory (OFDFT) …

Instances of discrete quantum systems coupled to a continuum of oscillators are ubiquitous
in physics. Often the continua are approximated by a discrete set of modes. We derive error …

We propose a local real-space formulation for orbital-free density functional theory (DFT)
with density dependent kinetic energy functionals and a unified variational framework for …

We employed a real-space formulation of orbital-free density functional theory using finite-
element basis to study the defect-core and energetics of an edge dislocation in Aluminum …

Lattice systems and discrete networks with dissipative interactions are successfully
employed as meso-scale models of heterogeneous solids. As the application scale …