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Reaction paths and probabilities are inferred, in a usual Monte Carlo or Molecular Dynamic simulation, directly from the evolution of the positions of the particles. The process becomes time-consuming in many interesting cases in which the…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
An open source software package for simulating thermal neutron propagation in geometry is presented. In this system, neutron propagation can be treated by either the particle transport method or the ray-tracing method. Supported by an…
Neural Gas (NG) constitutes a very robust clustering algorithm given euclidian data which does not suffer from the problem of local minima like simple vector quantization, or topological restrictions like the self-organizing map. Based on…
We introduce a random circuit family and show they are robust against current classical simulation techniques, specifically tensor network contraction and Pauli propagation. We also show that local variables do not concentrate, ensuring…
Neutron scattering is frequently used to look for evidence of features indicative of quantum-entangled phases of matter such as continua from fractionalisation or quantised excitations. However, the non-specificity of these features and…
We explore the use of mean field models to approximate microscopic nuclear equations of state derived from chiral effective field theory across the densities and temperatures relevant for simu- lating astrophysical phenomena such as…
An approach to the simulation of locally interacting systems is demonstrated and assayed. The proposal is built upon the concept of folding of bosonic modes previously introduced in the context of linear dynamics and can be seen as an…
The sedimentation process of granular materials exists ubiquitously in nature and many fields which involve the solid-liquid separation. This paper employs the coupled computational fluid dynamics and discrete element method (CFD-DEM) to…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
Models of core-collapse supernova explosions powered by the neutrino-driven mechanism have matured considerable in recent years. Explosions at the low-mass end of the progenitor spectrum can routinely be simulated in 1D, 2D, and 3D and…
We discuss several applications of the recently proposed combined nonlinear-condensation transformation (CNCT) for the evaluation of slowly convergent, nonalternating series. These include certain statistical distributions which are of…
An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…
Surface tension of small grains and droplets makes them stable only at a much lower temperature than in bulk. This makes spontaneous nucleation unfavorable in many cases. Kinetic approaches are delicate in that one can easily generate…
Flux limited X-ray surveys of galaxy clusters show that clusters come in two roughly equally proportioned varieties: "cool core" clusters (CCs) and non-"cool core" clusters (NCCs). In previous work, we have demonstrated using cosmological…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
An experimental and theoretical study on the structure and energetics of stellated gold clusters at several sizes is presented. Systematic molecular dynamics simulations on Kepler-Poisont classified clusters are performed based on…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
Understanding the mechanism of nucleation of the stable phase inside the metastable parent phase during a first order phase transition has been a subject of outstanding interest in natural science. The problem becomes even more challenging…
One of the main challenges in modeling massive stars to the onset of core collapse is the computational bottleneck of nucleosynthesis during advanced burning stages. The number of isotopes formed requires solving a large set of…