相关论文: Calculation of Critical Nucleation Rates by the Pe…

Over the last number of years several simulation methods have been introduced to study rare events such as nucleation. In this paper we examine the crystal nucleation rate of hard spheres using three such numerical techniques: molecular…

Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…

In this work, we introduce Variational Umbrella Seeding, a novel technique for computing nucleation barriers. This new method, a refinement of the original seeding approach, is far less sensitive to the choice of order parameter for…

A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…

In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…

We determine the nucleation rates of hard spheres using brute-force molecular dynamics simulations. We overcome nucleation barriers of up to $28 k_B T$, leading to a rigorous test of nucleation rates obtained from rare-event methods and…

Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a…

Recently, a list of the top 50 most important electron capture (EC) and $\beta$-decay (BD) nuclei, averaged throughout the stellar trajectory for $0.500 > Y_e > 0.400$, was published. The current study presents the calculation of EC and BD…

The rotational bands in nuclei with $Z \approx 100$ are investigated systematically by using a cranked shell model (CSM) with the pairing correlations treated by a particle-number conserving (PNC) method, in which the blocking effects are…

We study the nucleation of nearly-hard charged colloidal particles. We use Monte Carlo simulations in combination with free-energy calculations to accurately predict the phase diagrams of these particles and map them via the freezing…

Over the past two decades, a large number of studies addressed the topic of crystal nucleation in suspensions of hard spheres. The shared result of all these efforts is that, at low super-saturations, experimentally observed nucleation…

We propose kernel PCA as a method for analyzing the dependence structure of multivariate extremes and demonstrate that it can be a powerful tool for clustering and dimension reduction. Our work provides some theoretical insight into the…

The structure of nuclei with $Z\sim100$ is investigated systematically by the Cranked Shell Model (CSM) with pairing correlations treated by a Particle-Number Conserving (PNC) method. In the PNC method, the particle number is conserved and…

A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…

Calculating weak decay rates under stellar conditions for studying presupernova evolution of massive stars is a challenging task. Here we show the importance of odd A nuclei for presupernova simulations. In order to calculate the required…

This paper studies numerically the Weeks-Chandler-Andersen (WCA) system, which is shown to obey hidden scale invariance with a density-scaling exponent that varies from below 5 to above 500. This unprecedented variation makes it…

A new model to calculate the rate of nucleation is formulated. This model is based on the classical nucleation theory but considers also vapor depletion around the formed embryo. The key characteristic which arises in frames of this theory…

Kernel density estimation, a.k.a. Parzen windows, is a popular density estimation method, which can be used for outlier detection or clustering. With multivariate data, its performance is heavily reliant on the metric used within the…

A method for calculation of Gamow-Teller transition rates is developed by using the concept of the Projected Shell Model (PSM). The shell model basis is constructed by superimposing angular-momentum-projected multi-quasiparticle…