计算物理
We have investigated the structural, electronic, mechanical, phononic, and superconducting properties of the Zr$_2$Ir compound with a body-centered tetragonal crystal structure using first-principles calculations. Our analysis reveals that…
Particle-laden flows occur in a wide range of disciplines, from atmospheric flows to renewable energy to turbomachinery. They generally pose a challenging environment for the numerical prediction of particle-induced phenomena due to their…
The purpose of this work is twofold: (a) To present the theoretical formulation of a 3D acoustic propagation model based on a Boundary Element Method (BEM), which uses a half-space Green function in place of the more conventional free-space…
This paper introduces a high-order accurate surface integral equation method for solving 3D electromagnetic scattering for dielectric objects with uniaxially anisotropic permittivity tensors. The N-M\"uller formulation is leveraged…
This work generalizes the discrete implicit Monte-Carlo (DIMC) method for modeling the radiative transfer equation from a gray treatment to an frequency-dependent one. The classic implicit Monte-Carlo (IMC) algorithm, that has been used for…
To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…
We propose a technique to effectively sample initial neutron and delayed neutron precursor particles for Monte Carlo (MC) simulations of typical off-critical reactor transients. The technique can be seen as an improvement, or alternative,…
We investigate the use of time-dependent surfaces in Monte Carlo transport simulation to accurately model prescribed, continuous object movements. The performance of the continuous time-dependent surface technique, relative to the typical…
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…