相关论文: An asynchronous parallel high-throughput model cal…

Realizing high-throughput aberration-corrected Scanning Transmission Electron Microscopy (STEM) exploration of atomic structures requires rapid tuning of multipole probe correctors while compensating for the inevitable drift of the optical…

Computational exploration of the compositional spaces of materials can provide guidance for synthetic research and thus accelerate the discovery of novel materials. Most approaches employ high-throughput sampling and focus on reducing the…

Post buckling problem of a large deformed beam is analyzed using canonical dual finite element method (CD-FEM). The feature of this method is to choose correctly the canonical dual stress so that the original non-convex potential energy…

The finite element method (FEM) is a cornerstone numerical technique for solving partial differential equations (PDEs). Here, we present $\textbf{Qu-FEM}$, a fault-tolerant era quantum algorithm for the finite element method. In contrast to…

We introduce the Bayesian Compiler Optimization framework (BaCO), a general purpose autotuner for modern compilers targeting CPUs, GPUs, and FPGAs. BaCO provides the flexibility needed to handle the requirements of modern autotuning tasks.…

Coherent Ising Machines (CIMs) have recently gained attention as a promising computing model for solving combinatorial optimization problems. In particular, the Chaotic Amplitude Control (CAC) algorithm has demonstrated high solution…

Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first…

Crystal structure prediction (CSP) is now increasingly used in discovering novel materials with applications in diverse industries. However, despite decades of developments and significant progress in this area, there lacks a set of…

In this work, we develop an adaptive nonconforming finite element algorithm for the numerical approximation of phase-field parameterized topology optimization governed by the Stokes system. We employ the conforming linear finite element…

Crystal structures are defined by the periodic arrangement of atoms in 3D space, inherently making them equivariant to SO(3) group. A fundamental requirement for crystal property prediction is that the model's output should remain invariant…

We describe different optimization techniques to perform the assembly of finite element matrices in Matlab and Octave, from the standard approach to recent vectorized ones, without any low level language used. We finally obtain a simple and…

Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…

Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…

This manuscript presents the Quantum Finite Element Method (Q-FEM) developed for use in noisy intermediate-scale quantum (NISQ) computers and employs the variational quantum linear solver (VQLS) algorithm. The proposed method leverages the…

Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be…

High-fidelity simulations are essential for predicting material behavior under high-velocity impact (HVI), but their accuracy depends on material models and parameters that are often calibrated by manual fitting to multiple costly…

The incorporation of high-performance optoelectronic devices into photonic neuromorphic processors can substantially accelerate computationally intensive operations in machine learning (ML) algorithms. However, the conventional device…

This study evaluates four widely used fracture simulation methods, comparing their computational expenses and implementation complexities within the Finite Element (FE) framework when employed on heterogeneous solids. Fracture methods…

High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded…

Meshing complex engineering domains is a challenging task. Arbitrary polyhedral meshes can provide the much needed flexibility in automated discretization of such domains. The geometric property of the polyhedral meshes such as the…