相关论文: Accelerated atomistic simulation study on the stab…
Stability of recently predicted cage-like carbon cluster C$_8$ (prismane) against its transformations to structures lying at lower energies is studied theoretically. The smallest energy barrier inhibiting prismane transformation is shown to…
In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
The Algebraic Cluster Model(ACM) is an interacting boson model that gives the relative motion of the cluster configurations in which all vibrational and rotational degrees of freedom are present from the outset. We schemed a solvable…
We present a stochastic simulation method designed to study at an atomic resolution the growth kinetics of compounds characterized by the sp3-type bonding symmetry. Formalization and implementation details are discussed for the particular…
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…
The aim of this work is to study the dynamics and stability of soft shape-morphing configurations and specifically the modes of interaction between the front and rear airfoil segments. Initially we present several steady-state solutions,…
Results are presented for finding the optimal orientation of an anisotropic elastic material. The problem is formulated as minimizing the strain energy subject to rotation of the material axes, under a state of uniform stress. It is shown…
The restricted three-vortex problem is investigated with one of the point vortices fixed in the plane. The motion of the free vortex having zero circulation is explored from a rotating frame of reference within which the free vortex with…
Two-level quantum systems with strong spin-orbit coupling allow for all-electrical qubit control and long-distance qubit coupling via microwave and phonon cavities, making them of particular interest for scalable quantum information…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
We numerically examine the transport of an assembly of active run-and-tumble disks interacting with a traveling wave substrate. We show that as a function of substrate strength, wave speed, disk activity, and disk density, a variety of…
The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…
We study conditions under which carbon clusters of different sizes form and stabilize. {We describe an approach to equilibrium by simulating tenuous carbon gas dynamics to long times.} First, we use reactive molecular dynamics simulations…
Turbulent transport remains one of the principal obstacles to achieving efficient magnetic confinement in fusion devices. Two of the dominant drivers of the turbulence are microscale instabilities fuelled by electron- and ion-temperature…
A synergetic model describing the state of an ultrathin lubricant layer squeezed between two atomically smooth solid surfaces operating in the boundary friction mode has been developed further. To explain the presence of different operation…
In this work we use standard Hamiltonian-system techniques in order to study the dynamics of three vortices with alternating charges in a confined Bose-Einstein condensate. In addition to being motivated by recent experiments, this system…
We numerically investigate the performance of atomic transport in optical microtraps via the so called spatial adiabatic passage technique. Our analysis is carried out by means of optimal control methods, which enable us to determine…
Conical intersections (CIs) are seen as the main mediators of nonadiabatic transitions; yet, mixed quantum-classical (MQC) simulations rarely, if ever, sample geometries with exactly degenerate electronic energies. Here we show that this…
Capturing twin nucleation in full-field crystal plasticity is a long-standing problem in materials science. The challenge resides mainly in the biased regional lattice transformation associated with twin formation in defiance of its…