计算物理
This paper describes how to efficiently solve time-dependent x-ray dynamic diffraction problems in distorted crystals with an FFT-based beam propagation method (FFT BPM). We show examples of using the technique to simulate the propagation…
The reader is informed about a method for the objective identification of the plane symmetry group of a "noisy" crystal pattern. Without giving numerical details, this information theory based method is applied to two beautiful pieces of…
We develop a linearly-scaling variant of the Force Coupling Method [K. Yeo and M. R. Maxey, J. Fluid Mech. 649, 205-231 (2010)] for computing hydrodynamic interactions among particles confined to a doubly-periodic geometry with either a…
The combination of neural networks and quantum Monte Carlo methods has arisen as a path forward for highly accurate electronic structure calculations. Previous proposals have combined equivariant neural network layers with an antisymmetric…
In the literature about field emission, finite elements and finite differences techniques are being increasingly employed to understand the local field enhancement factor (FEF) via numerical simulations. In theoretical analyses, it is usual…
In this paper, we develop a novel phase-field model for fluid-structure interaction (FSI), that is capable to handle very large deformations as well as topology changes like contact of the solid to the domain boundary. The model is based on…
Radiation effects analysis of instruments operative in harsh radiation environment is crucial for performance and functionality of electronic devices and components. Engineering design of instruments is usually carried out in Computer Aided…
Acoustic wave propagation in single crystals, metamaterials and composite structures is a basic mechanism in acoustic, acousto-electronic and acousto-optic devices. Acoustic anisotropy of crystals provides a variety of device performances…
Conventional (CP) and Fourier (FP) ptychography have emerged as versatile quantitative phase imaging techniques. While the main application cases for each technique are different, namely lens-less short wavelength imaging for CP and…
Direct experimental characterization of indentation-induced martensitic microstructures in pseudoelastic shape memory alloys (SMAs) is not possible, and thus there is a lack of evidence and understanding regarding the microstructure pattern…
In this study we explore the optimization of laser pulse duration to obtain the shortest possible pulse. We do this by employing a feedback loop between a pulse shaper and pulse duration measurements. We apply to this problem several…
In chaotic dynamical systems such as the weather, prediction errors grow faster in some situations than in others. Real-time knowledge about the error growth could enable strategies to adjust the modelling and forecasting infrastructure…
We present a practical cell-centred volume-of-fluid method developed within a pure Eulerian setting for the simulation of compressible solid-fluid problems. The method builds on a previously published diffuse-interface Godunov-type scheme…
UKRmol-scripts is a set of Perl scripts to automatically run the UKRmol+ codes, a complex software suite based on the R-matrix method to calculate fixed-nuclei photoionization and electron- and positron-scattering for polyatomic molecules.…
A novel smooth immersed boundary method (IBM) based on a direct-forcing formulation is proposed to simulate incompressible dense particle-laden flows. This IBM relies on a regularization of the transfer function between the Eulerian grid…
In this paper, a high order quasi-conservative discontinuous Galerkin (DG) method using the non-oscillatory kinetic flux is proposed for the 5-equation model of compressible multi-component flows with Mie-Gr\"uneisen equation of state. The…
This work brings the leading accuracy, sample efficiency, and robustness of deep equivariant neural networks to the extreme computational scale. This is achieved through a combination of innovative model architecture, massive…
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum…
A hybrid Eulerian-Lagrangian method is proposed to simulate passive scalar transport on arbitrary shape interface. In this method, interface deformation is tracked by an Eulerian method while the transport of the passive scalar on the…
We introduce a new high-performance design for parallelism within the Quantum Monte Carlo code QMCPACK. We demonstrate that the new design is better able to exploit the hierarchical parallelism of heterogeneous architectures compared to the…