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We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of…
We apply dynamic mode decomposition (DMD) and proper orthogonal decomposition (POD) methods to flows in highly-heterogeneous porous media to extract the dominant coherent structures and derive reduced-order models via Galerkin projection.…
Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo…
Multidimensional shock-capturing numerical schemes for special relativistic hydrodynamics (RHD) are computationally more expensive than their correspondent Euler versions, due to the nonlinear relations between conservative and primitive…
Rapid inward migration driven by Type I torques threatens the survival of low-mass planets in their nascent protoplanetary disks (PPDs). Positive co-rotation torques offer a potential solution, but require viscous diffusion to remain…
A unique sink orientation (USO) is an orientation of the $n$-dimensional hypercube graph such that every non-empty face contains a unique sink. Schurr showed that given any $n$-dimensional USO and any dimension $i$, the set of edges $E_i$…
The static stress needed to depin a 2D edge dislocation, the lower dynamic stress needed to keep it moving, its velocity and displacement vector profile are calculated from first principles. We use a simplified discrete model whose far…
Using an elaborate set of simulational tools and statistically optimized methods of data analysis we investigate the scaling behavior of the correlation lengths of three-dimensional classical O($n$) spin models. Considering…
We discuss the structure of the non-anticommutative N=2 non-linear sigma-model in two dimensions, constructing differential operators which implement the deformed supersymmetry generators and using them to reproduce the classical action. We…
It is shown that in core-radius cutoff regularized simplified elasticity (where the elastic energy depends quadratically on the full displacement gradient rather than its symmetrized version), the force on a dislocation curve by the…
Reliable watermarking of panoramic imagery is fundamentally challenged by arbitrary 3D rotations. As panoramas are defined on the sphere, they naturally transform under the action of $SO(3)$, rendering conventional planar representations…
This article presents a computational framework for determining the optimal slip velocity of a microswimmer with arbitrary three-dimensional geometry suspended in a viscous fluid. The objective is to minimize the hydrodynamic power…
The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC)…
In recent years, coronal loops have been the focus of studies related to the damping of different magnetohydrodynamic (MHD) surface waves and their connection with coronal seismology and wave heating. For a better understanding of wave…
Low-field magnetotransport measurements of topological insulators such as Bi$_2$Se$_3$ are important for revealing the nature of topological surface states by quantum corrections to the conductivity, such as weak-antilocalization. Recently,…
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…
We aim to reconstruct the shape of an exogenous, heavy solid contained in a tank from measurements of the liquid level in the tank as it drains (driven by gravity) through a small orifice in its side. (Because the solid displaces liquid,…
We investigate the optical and quantum mechanical properties of a charged spinless particle confined in a two-dimensional quantum ring under the simultaneous influence of a spiral dislocation and an external magnetic field. The dislocation…
Dislocation pinning plays a vital role in the plastic behaviour of a crystalline solid. Here we report the first observation of the damped oscillations of a mobile dislocation after it gets pinned at an obstacle in the presence of a…
Robotic-assisted surgery allows surgeons to conduct precise surgical operations with stereo vision and flexible motor control. However, the lack of 3D spatial perception limits situational awareness during procedures and hinders mastering…