Related papers: Optimized multi-site local orbitals in the large-s…

In this paper, a mechanistic data-driven approach is proposed to accelerate structural topology optimization, employing an in-house developed finite element convolutional neural network (FE-CNN). Our approach can be divided into two stages:…

Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…

We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

This paper introduces a joint optimization framework for user-centric beam selection and linear precoding (LP) design in a coordinated multiple-satellite (CoMSat) system, employing a Digital-Fourier-Transform-based (DFT) beamforming (BF)…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

We present an efficient preconditioning technique for accelerating the fixed point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low rank approximation of the dielectric matrix…

We consider a class of structured fractional minimization problems, in which the numerator part of the objective is the sum of a differentiable convex function and a convex non-smooth function, while the denominator part is a convex or…

In this paper, we study the sharpness of a deep learning (DL) loss landscape around local minima in order to reveal systematic mechanisms underlying the generalization abilities of DL models. Our analysis is performed across varying network…

Bayesian Optimization with multi-objective acquisition functions such as q-Expected Hypervolume Improvement (qEHVI) requires efficient candidate optimization to maximize acquisition function values. Traditional approaches rely on continuous…

Low Earth Orbit Satellite Networks (LSNs) are integral to supporting a broad range of modern applications, which are typically modeled as Service Function Chains (SFCs). Each SFC is composed of Virtual Network Functions (VNFs), where each…

Robust parameter estimation is a crucial task in several 3D computer vision pipelines such as Structure from Motion (SfM). State-of-the-art algorithms for robust estimation, however, still suffer from difficulties in converging to…

While local basis function (LBF) estimation algorithms, commonly used for identifying/tracking systems with time-varying parameters, demonstrate good performance under the assumption of normally distributed measurement noise, the estimation…

An effective potential function is critical for protein structure prediction and folding simulation. Simplified protein models such as those requiring only $C_\alpha$ or backbone atoms are attractive because they enable efficient search of…

The discrete Fourier transform (DFT) is widely employed for multi-beam digital beamforming. The DFT can be efficiently implemented through the use of fast Fourier transform (FFT) algorithms, thus reducing chip area, power consumption,…

We propose SDFDiff, a novel approach for image-based shape optimization using differentiable rendering of 3D shapes represented by signed distance functions (SDFs). Compared to other representations, SDFs have the advantage that they can…

It was pointed out in [JSW+25] that widely-studied optimization problems such as D-regular max-k-XORSAT can be reduced to decoding of LDPC codes, using quantum algorithms related to Regev's reduction. LDPC codes have very good decoders,…

The rapid expansion of large foundation models within the pre-training and fine-tuning framework has underscored that larger models often yield better results. However, the scaling up of large foundation models has led to soaring costs in…

Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-throughput molecular screening. Here we present GeoOpt-Net, a…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…