计算物理
Efficient identification of promising drug candidates for nanomaterial-based delivery systems is essential for advancing next-generation therapeutics. In this work, we present a synergistic framework combining density functional theory…
Accurate thermal analysis is crucial for modern spacecraft, driving demand for reliable modeling tools. This research advances space thermal modeling by improving the simulation accuracy and efficiency of radiative heat transfer, the…
This paper presents an enhanced version of the subgroup method for resonance self-shielding treatment, termed the robust subgroup method, which integrates Robust Estimation (RE) with a Differential Evolution (DE) algorithm. The RE approach…
This study investigates into the adsorption sensing capabilities of single-walled (5,5) boron nitride nanotubes (BNNTs) towards environmental pollutant gas molecules, including CH2, SO2, NH3, H2Se, CO2 and CS2. Employing a linear…
Path integral Monte Carlo (PIMC) simulations are a cornerstone for studying quantum many-body systems. The analytic continuation (AC) needed to estimate dynamic quantities from these simulations is an inverse Laplace transform, which is…
We present BIGSTICK, a flexible configuration-interaction open-source shell-model code for the many-fermion problem. Written mostly in Fortran 90 with some later extensions, BIGSTICK utilizes a factorized on-the-fly algorithm for computing…
Optimizing multimodal waveguide performance depends on modal analysis; however, existing methods focus predominantly on modal power distribution (MPD) and, limited by experimental hardware and conditions, exhibit low accuracy, poor…
We introduce a novel data reconstruction algorithm known as Gappy auto-encoder (Gappy AE) to address the limitations associated with Gappy proper orthogonal decomposition (Gappy POD), a widely used method for data reconstruction when…
Given the high potential for applications utilizing the unique properties of single-walled carbon nanotubes (SWCNTs), there is considerable enthusiasm for addressing the challenges associated with synthesizing SWCNTs with specific…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
The reliable simulation of spin models is of critical importance to tackle complex optimization problems that are intractable on conventional computing machines. The recently introduced hyperspin machine, which is a network of linearly and…
The two-sided Bogoliubov inequality for classical and quantum many-body systems is a theorem that provides rigorous bounds on the free-energy cost of partitioning a given system into two or more independent subsystems. This theorem…
Solving partial differential equations is crucial to analysing and predicting complex, large-scale physical systems but pushes conventional high-performance computers to their limits. Application specific photonic processors are an exciting…
Critical sized bone defects remain a major clinical challenge, requiring scaffolds that combine mechanical stability with regenerative capacity. Functionally graded (FG) scaffolds, inspired by the graded architecture of native bone, offer a…
The wave operator model provides a framework for modeling wave propagation by encoding material parameter distributions into matrix-form operators. This paper extends this framework from lossless to lossy media. We present a derivation of…
This article introduces a new 3D magnetohydrodynamic (MHD) equilibrium solver, based on the concept of admissible variations of B, p that allows for magnetic relaxation of a magnetic field in a perturbed/non-minimum energy state to a lower…
The detailed simulation of extensive air showers, produced by primary cosmic rays interacting in the atmosphere, is a task that is traditionally undertaken by means of Monte Carlo methods. These processes are computationally intensive,…
In this study, the capabilities of the Physics-Informed Neural Network (PINN) method are investigated for three major tasks: modeling, simulation, and optimization in the context of the heat conduction problem. In the modeling phase, the…
From the onset of fundamental statistical mechanical constructs formulated in the late 19th century, alchemical free-energy methods slowly emerged and transitioned to become operational tools of biomolecular simulation applicable to a wide…
In this paper, we investigate a six-dimensional movable antenna (6DMA)-enabled wideband terahertz (THz) communication system with sub-connected hybrid beamforming architecture at the base station (BS). In particular, the three-dimensional…