Related papers: Large-scale atomistic simulation of dislocation co…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
Approximate semi-local density functional theory (DFT) is known to underestimate surface formation energies yet paradoxically overbind adsorbates on catalytic transition-metal oxide surfaces due to delocalization error. The low-cost DFT+U…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
The population of dislocation defects in a crystalline material strongly influences its properties, so the ability to analyse this population in experimental samples is of great utility. As a complement to direct counting in the…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
Discrete dislocation plasticity (DDP) calculations are carried out to investigate the response of a single crystal contacted by a rigid sinusoidal asperity under sliding loading conditions to look for causes of microstructure change in the…
The dissipative particle dynamics (DPD) simulation method has been shown to be a promising tool to study self-assembly of soft matter systems. In particular, it has been used to study block copolymer (BCP) self-assembly. However, previous…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Modeling dislocations is an inherently multiscale problem as one needs to simultaneously describe the high stress fields near the dislocation cores, which depend on atomistic length scales, and a surface boundary value problem which depends…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Theory predicts limiting gliding velocities that dislocations cannot overcome. Computational and recent experiments have shown that these limiting velocities are soft barriers and dislocations can reach transonic speeds in high rate plastic…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
In pursuit of a colloidal analogue to quantum density functional theory (DFT) predictions of atomic crystal structures, we report a new, classical DFT that predicts the relative thermodynamic stability of colloidal crystals of hard, convex…
Dislocation nucleation is essential to our understanding of plastic deformation, ductility and mechanical strength of crystalline materials. Molecular dynamics simulation has played an important role in uncovering the fundamental mechanisms…
Dislocation is one of the most critical and fundamental crystal defects that dominate the mechanical behavior of crystalline solids, however, a quantitative determination of its character and property in experiments is quite challenging and…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…