Related papers: Enhanced Climbing Image Nudged Elastic Band method…
In body-centred-cubic (bcc) metals migrating 1/2<111> screw dislocations experience a periodic energy landscape with a triangular symmetry. Atomistic simulations, such as those performed using the nudged-elastic-band (NEB) method, generally…
Exact ground states, charge densities and excitation energies are found using valence bond methods for N-site modified Hubbard models with uniform spacing. At the neutral-ionic transition (NIT), the ground state has a symmetry crossover in…
In the present study, a numerical method based on a metaheuristic parametric algorithm has been developed to identify the constitutive parameters of hyperelastic models, by using FE simulations and full kinematic field measurements. The…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of…
The fully energy-damped yields from the $^{35}$Cl+$^{12}$C reaction have been systematically investigated using particle-particle coincidence techniques at a $^{35}$Cl bombarding energy of $\sim$ 8 MeV/nucleon. The fragment-fragment…
Standard neural network training uses constant momentum (typically 0.9), a convention dating to 1964 with limited theoretical justification for its optimality. We derive a time-varying momentum schedule from the critically damped harmonic…
Rate coefficients of the Arrhenius-Neel form are calculated for thermally activated magnetic moment reversal for dual layer exchange-coupled composite (ECC) media based on the Langer formalism and are applied to study the sweep rate…
Obstacle avoidance is a critical component of the navigation stack required for mobile robots to operate effectively in complex and unknown environments. In this research, three end-to-end Convolutional Neural Networks (CNNs) were trained…
We determine the energetically lowest lying states in the BEC-BCS crossover regime of s-wave interacting two-component Fermi gases under harmonic confinement by solving the many-body Schrodinger equation using two distinct approaches.…
The need to map parton-level processes to color-neutral hadrons in a way that respects quark-hadron duality arises in several areas of physics, including in the semileptonic decays of $B$ mesons. Integrated over large regions of phase…
With the rapid development of multimodal learning, the image-text matching task, as a bridge connecting vision and language, has become increasingly important. Based on existing research, this study proposes an innovative visual semantic…
Quantum gas systems are ideal analog quantum simulation platforms for tackling some of the most challenging problems in strongly correlated quantum matter. However, they also expose the urgent need for new theoretical frameworks. Simple…
Bayesian experimental design (BED) aims at designing an experiment to maximize the information gathering from the collected data. The optimal design is usually achieved by maximizing the mutual information (MI) between the data and the…
The article provides a tutorial review on how to treat Ising models within mean-field (MF), effective-field (EF) and exact methods. MF solutions of the spin-1 Blume-Capel (BC) model and the mixed-spin Ising model demonstrate a change of…
We study the iteration complexity of the optimistic gradient descent-ascent (OGDA) method and the extra-gradient (EG) method for finding a saddle point of a convex-concave unconstrained min-max problem. To do so, we first show that both…
When examining dynamics occurring at non-zero temperatures, both energy and entropy must be taken into account while describing activated barrier crossing events. Furthermore, good reaction coordinates need to be constructed to describe…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
There are several numerical models that describe real phenomena being used to solve complex problems. For example, an accurate numerical breast model can provide assistance to surgeons with visual information of the breast as a result of a…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…