计算物理
The Fast Multipole Method (FMM) obeys periodic boundary conditions "natively" if it uses a periodic Green function for computing the multipole expansion in the interaction zone of each FMM oct-tree node. One can define the "optimal" Green…
The development of physical simulators, called Ising machines, that sample from low energy states of the Ising Hamiltonian has the potential to drastically transform our ability to understand and control complex systems. However, most of…
Motivated by the inadequacy of conducting atomistic simulations of crack propagation using static boundary conditions that do not reflect the movement of the crack tip, we extend Sinclair's flexible boundary condition algorithm [Philos.…
Recent calculations using coupled cluster on solids have raised discussion of using a $N^{-1/3}$ power law to fit the correlation energy when extrapolating to the thermodynamic limit, an approach which differs from the more commonly used…
Neural networks can emulate nonlinear physical systems with high accuracy, yet they may produce physically-inconsistent results when violating fundamental constraints. Here, we introduce a systematic way of enforcing nonlinear analytic…
Scientific codes are an indispensable link between theory and experiment; in (astro-)plasma physics, such numerical tools are one window into the universe's most extreme flows of energy. The discretization of Maxwell's equations - needed to…
General relativistic force-free electrodynamics is one possible plasma-limit employed to analyze energetic outflows in which strong magnetic fields are dominant over all inertial phenomena. The amazing images of black hole shadows from the…
We put forth a long short-term memory (LSTM) nudging framework for the enhancement of reduced order models (ROMs) of fluid flows utilizing noisy measurements for air traffic improvements. Toward emerging applications of digital twins in…
Chromium iodide monolayers, which have different magnetic properties in comparison to the bulk chromium iodide, have been shown to form skyrmionic states in applied electromagnetic fields or in Janus-layer devices. In this work, we…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
We present a new high-order accurate Lagrangian discontinuous Galerkin (DG) hydrodynamic method to simulate material dynamics (for e.g., gasses, fluids, and solids) with up to fourth-order accuracy on cubic meshes. The variables, such as…
There has been increasing experimental evidence of non-affine elastic deformation mechanisms in biological soft tissues. These observations call for novel constitutive models which are able to describe the dominant underlying…
Prior studies on the effects of surface chemistry of detonation nanodiamonds (DNDs) on Hydrogen Bonds (HBs) of water have not unambiguously distinguished among three broad categories of HBs: water-site HBs (HB$^{(s)}$), water-water HBs in…
Multi-scale, multi-fidelity numerical simulations form the pillar of scientific applications related to numerically modeling fluids. However, simulating the fluid behavior characterized by the non-linear Navier Stokes equations are often…
We report a deep generative model for regression tasks in materials informatics. The model is introduced as a component of a data imputer, and predicts more than 20 diverse experimental properties of organic molecules. The imputer is…
Underground physics experiments such as dark matter direct detection need to keep control of the background contribution. Hosting these experiments in underground facilities helps to minimize certain background sources such as the cosmic…
In this work, a Serpent 2 neutronics model of the Wendelstein 7-X (W7-X) stellarator is prepared, and an response function for the Scintillating-Fibre neutron detector (SciFi) is calculated using the model. The neutronics model includes the…
We investigate the use of reduced-order modelling to run discrete element simulations at higher speeds. Taking a data-driven approach, we run many offline simulations in advance and train a model to predict the velocity field from the mass…
The c2x code fills two distinct roles. Its first role is as a converter between the binary format .check files from the Castep electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the…
Water near detonation nanodiamonds (DNDs) forms a Hydrogen Bond (HB) network, whose strength influences DNDs' fluorescence intensity and colloidal stability in aqueous suspensions. However, effects of dissolved ions and DND's surface…