Related papers: A Rotational/Roto-translational Constraint Method …
Molecular dynamics (MD) simulations are a crucial computational tool for researchers to understand and engineer molecular structure and function in areas such as drug discovery, protein engineering, and material design. Despite their…
A novel inline data compression method is presented for single-precision vectors in three dimensions. The primary application of the method is for accelerating computational physics calculations where the throughput is bound by memory…
Unlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (covariance) with respect to molecular rotation. If the…
The Biot-Savart law is relevant in physical contexts including electromagnetism and fluid dynamics. In the latter case, when the rotation of a fluid is confined to a set of very thin vortex filaments, this law describes the velocity field…
Short laser pulses are widely used for controlling molecular rotational degrees of freedom and inducing molecular alignment, orientation, unidirectional rotation and other types of coherent rotational motion. To follow the ultra-fast…
We propose a mixed finite element method for the motion of a strongly viscous, ideal, and isentropic gas. At the boundary we impose a Navier-slip condition such that the velocity equation can be posed in mixed form with the vorticity as an…
In this paper, a macroblock classification method is proposed for various video processing applications involving motions. Based on the analysis of the Motion Vector field in the compressed video, we propose to classify Macroblocks of each…
The rotational properties of centrally condensed, turbulent molecular cloud cores with velocity fields that are characterized by Gaussian random fields are investigated. It is shown that the observed line width-size relationship can be…
Despite the significant role of turbomachinery in fluid-based energy transfer, precise simulation of rotating solid objects with complex geometry is a challenging task. In the present study, the volume penalization method (VPM) is combined…
We propose Cormorant, a rotationally covariant neural network architecture for learning the behavior and properties of complex many-body physical systems. We apply these networks to molecular systems with two goals: learning atomic…
The numerical simulation of electromagnetic transients in fusion devices is essential for analyzing plasma stability and disruptive events. However, it remains computationally demanding due to the large-scale dense systems arising from…
Variational integrators are well-suited for simulation of mechanical systems because they preserve mechanical quantities about a system such as momentum, or its change if external forcing is involved, and holonomic constraints. While they…
We introduce a new scheme for controlling the sense of molecular rotation. By varying the polarization and the delay between two ultrashort laser pulses, we induce unidirectional molecular rotation, thereby forcing the molecules to rotate…
We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
In this paper, a high order implicit Method of Line Transpose (MOL$^T$ ) method based on a weighted essentially non-oscillatory (WENO) methodology is developed for one-dimensional linear transport equations and further applied to the…
Linear block transform coding remains a fundamental component of image and video compression. Although the Discrete Cosine Transform (DCT) is widely employed in all current compression standards, its sub-optimality has sparked ongoing…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Density matrix embedding theory (DMET) provides a theoretical framework to treat finite fragments in the presence of a surrounding molecular or bulk environment, even when there is significant correlation or entanglement between the two. In…
Magnetic Resonance Imaging can produce detailed images of the anatomy and physiology of the human body that can assist doctors in diagnosing and treating pathologies such as tumours. However, MRI suffers from very long acquisition times…