Computational Physics
Using the coefficients introduced by Bargmann and Moshinsky for the reduction of the su($3$) algebra of Cartesian three-dimensional oscillator multiplet states into so($3$) angular momentum submultiplets, we implement unitary rotations of…
The lattice Boltzmann (LB) method intrinsically links to the Boltzmann equation with the Bhatnagar-Gross-Krook collision operator; however, it has been questioned to be able to simulate noncontinuum bounded gas flows at the micro and…
We consider a general discretization strategy for Hamiltonian field theories generated by Lie-Poisson brackets which we call dual PIC (DPIC). This method involves prescribing two different discrete representations of the dynamical variable…
Generative models are a promising tool to address the sampling problem in multi-body and condensed-matter systems in the framework of statistical mechanics. In this work, we show that normalizing flows can be used to learn a transformation…
Recent interest in structure solution and refinement using electron diffraction (ED) has been fuelled by its inherent advantages when applied to crystals of sub-micron size, as well as a better sensitivity to light elements. Currently, data…
In this work, we propose a novel phase-field model for the simulation of two-phase flows that is accurate, conservative, bounded, and robust. The proposed model conserves the mass of each of the phases, and results in bounded transport of…
We present a numerical method which accurately computes the discrete spectrum and associated bound states of Hamiltonians which model electronic "edge" states localized at boundaries of one and two-dimensional crystalline materials. The…
We present flatspin, a novel simulator for systems of interacting mesoscopic spins on a lattice, also known as artificial spin ice (ASI). Our magnetic switching criteria enables ASI dynamics to be captured in a dipole model. Through GPU…
In the recent decade, computational tools have become central in material design, allowing rapid development cycles at reduced costs. Machine learning tools are especially on the rise in photonics. However, the inversion of the Maxwell…
Based on the Sum-over-Paths approach of Richard Feynman, an integration method for calculating wave phase vectors is derived. The diffraction and interference patterns of various slit masks can be calculated from such phase vectors. The…
Experimental grain growth observations often deviate from grain growth simulations, revealing that the governing rules for grain boundary motion are not fully understood. A novel deep learning model was developed to capture grain growth…
Convergence acceleration of flow simulations to their steady states at lower Mach numbers can be achieved via preconditioning the lattice Boltzmann (LB) schemes that alleviate the associated numerical stiffness, which have so far been…
The enriched finite element basis -- wherein the finite element basis is enriched with atom-centered numerical functions -- has recently been shown to be a computationally efficient basis for systematically convergent all-electron DFT…
The upcoming Electron-Ion Collider (EIC) will address several outstanding puzzles in modern nuclear physics. Topics such as the partonic structure of nucleons and nuclei, the origin of their mass and spin, among others, can be understood…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
SporTran is a Python utility designed to estimate generic transport coefficients in extended systems, based on the Green-Kubo theory of linear response and the recently introduced cepstral analysis of the current time series generated by…
Two-dimensional (2D) materials represented by graphene stand out in future electrical industry and have been widely studied. As a commonly existing factor in electronic devices, the electric field has been extensively utilized to modulate…
A high-precision numerical sound field is the basis of underwater target detection, positioning and communication. A line source in a plane is a common type of sound source in computational ocean acoustics. The exciting waveguide in a…
Temperature dependence of the neutron-nucleus interaction is known as the Doppler broadening of the cross-sections. This is a well-known effect due to the thermal motion of the target nuclei that occurs in the neutron-nucleus interaction.…
Monolayer chromium trihalides, the archetypal two dimensional (2D) magnetic materials, are readily suggested as a promising platform for high frequency magnonics. Here we detail the spin wave properties of monolayer CrBr$_3$ and CrI$_3$,…