Computational Physics
We discuss the current development of MC/DC (Monte Carlo Dynamic Code). MC/DC is primarily designed to serve as an exploratory Python-based MC transport code. However, it seeks to offer improved performance, massive scalability, and backend…
The ground state search of the Ising model can be used to solve many combinatorial optimization problems. Under the current computer architecture, an Ising ground state search algorithm suitable for hardware computing is necessary for…
Scientific computing libraries, either being in-house or open-source, have experienced enormous progress in both engineering and scientific research. It is therefore essential to ensure that the modifications in the source code aroused by…
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter in an adiabatic approximation that can be used with any…
Due to the paucity of strong recorded accelerograms, earthquake engineering analysis relies on accelerogram amplitude scaling for structural damage/collapse assessment and target spectrum matching. This paper investigates seismological…
We formulate a class of velocity-free finite-particle methods for mass transport problems based on a time-discrete incremental variational principle that combines entropy and the cost of particle transport, as measured by the Wasserstein…
Physiological solvent flows surround biological structures triggering therein collective motions. Notable examples are virus/host-cell interactions and solvent-mediated allosteric regulation. The present work describes a multiscale approach…
Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and materials properties. A common short-coming shared by current approaches, however, is that neural networks only give point…
Many natural phenomena exhibit a stochastic nature that one attempts at modeling by using stochastic processes of different types. In this context, often one is interested in investigating the memory properties of the natural phenomenon at…
We investigate how to measure and define the entropy of a simple chaotic system, three hard spheres on a ring. A novel approach is presented, which does not assume the ergodic hypothesis. It consists of transforming the particles collision…
Illumination has been long known to affect semiconductor defect properties during either growth or operating process. Current theories of studying the illumination effects on defects usually have the assumption of unaffected formation…
The atomic cluster expansion (ACE) (Drautz, 2019) yields a highly efficient and intepretable parameterisation of symmetric polynomials that has achieved great success in modelling properties of many-particle systems. In the present work we…
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…