相关论文: Nudged-elastic band method with two climbing image…
One of the primary uses for transmission electron microscopy (TEM) is to measure diffraction pattern images in order to determine a crystal structure and orientation. In nanobeam electron diffraction (NBED) we scan a moderately converged…
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to…
In this work, we have investigated a 2D model of band-to-band tunneling based on 2-band model and implemented it using 2D NEGF formalism. Being 2D in nature, this model better addresses the variation in the directionality of the tunneling…
To overcome range anxiety problem of Electric Vehicles (EVs), an accurate real-time energy consumption estimation is necessary, which can be used to provide the EV's driver with information about the remaining range in real-time. A hybrid…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
Dual Energy Cone Beam Computed Tomography (DE-CBCT) is a promising technique for several medical applications, including dynamic angiography. Recently, a dynamical two-step method has been proposed : first, the water and iodine projections…
Because inorganic solid electrolytes are one of the key components for application to all-solid-state batteries, high-ionic-conductivity materials must be developed. Therefore, we propose a method of efficiently evaluating the activation…
To expand the existing QUEST database of accurate vertical transition energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril et al.~\textit{WIREs Comput.~Mol.~Sci.} \textbf{2021}, \textit{11}, e1517}], we have modeled more than 100…
In this work, we propose an efficient nullspace-preserving saddle search (NPSS) method for a class of phase transitions involving translational invariance, where the critical states are often degenerate. The NPSS method includes two stages,…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from harmonic to double well regime. The two minima in potential energy curve describe…
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable…
The folding pathway and rate coefficients of the folding of a knotted protein are calculated for a potential energy function with minimal energetic frustration. A kinetic transition network is constructed using the discrete path sampling…
We present an objective method to remove the stellar continuum emission from narrow-band images to derive emission-line images. The method is based on the skewness of the pixel histogram of the residual images. Specifically, we exploit a…
We investigate the effects of two electronic bands at the negative electronic compressibility (NEC) in a two-dimensional electron gas (2DEG). We use a simple homogeneous model with Coulombic interactions and first-order multi-band coupling…
We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths~(MEPs) associated to barrier-crossing events in poly-atomic systems. The path is parametrized in terms of a continuous variable $t \in [0,1]$ that…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
A numerical implementation of the transition state theory (TST) is presented which can be used to calculate the attempt frequency $f_{0}$ of arbitrary shaped magnetic nanostructures. The micromagnetic equations are discretized using the…
The twist-bend nematic phase, $N_{\rm TB}$, may be viewed as a heliconical molecular arrangement in which the director $\bf n$ precesses uniformly about an extra director field, $\bf t$. It corresponds to a nematic ground state exhibiting…
We consider a suspended elastic rod under longitudinal compression. The compression can be used to adjust potential energy for transverse displacements from harmonic to double well regime. The two minima in potential energy curve describe…