Related papers: Localized Orbital Scaling Correction for Systemati…
Foundation models have transformed language, vision, and time series data analysis, yet progress on dynamic predictions for physical systems remains limited. Given the complexity of physical constraints, two challenges stand out. $(i)$…
Deploying a deep learning model on mobile/IoT devices is a challenging task. The difficulty lies in the trade-off between computation speed and accuracy. A complex deep learning model with high accuracy runs slowly on resource-limited…
Cluster analysis, or clustering, plays a crucial role across numerous scientific and engineering domains. Despite the wealth of clustering methods proposed over the past decades, each method is typically designed for specific scenarios and…
The reduced basis method is used to construct a "universal" basis of Dirac orbitals that may be applicable throughout the nuclear chart to calibrate covariant energy density functionals. Relative to our earlier work using the…
We investigate the high-dimensional data clustering problem by proposing a novel and unsupervised representation learning model called Robust Flexible Auto-weighted Local-coordinate Concept Factorization (RFA-LCF). RFA-LCF integrates the…
We propose localized functional principal component analysis (LFPCA), looking for orthogonal basis functions with localized support regions that explain most of the variability of a random process. The LFPCA is formulated as a convex…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the…
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys all 17 known exact constraints for…
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…
This paper introduces an abstract framework for randomized subspace correction methods for convex optimization, which unifies and generalizes a broad class of existing algorithms, including domain decomposition, multigrid, and block…
Localized orbital coupled cluster theory has recently emerged as an nonempirical alternative to DFT for large systems. Intuitively, one might expect such methods to perform less well for highly delocalized systems. In the present work, we…
We consider a noninteracting disordered system designed to model particle diffusion, relaxation in glasses, and impurity bands of semiconductors. Disorder originates in the random spatial distribution of sites. We find strong numerical…
Inter-satellite-link-enabled low-Earth-orbit (LEO) satellite constellations are evolving toward networked architectures that support constellation-level cooperation, enabling multiple satellites to jointly serve user terminals through…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
We study the uniform electron gas with a gap model in the context of density functional theory. Based on this analysis, we construct two local gap models that realize generalized gradient approximation (GGA) correlation functionals…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
In this chapter, we show how the use of differential coding and the presence of phase slips in the transmission channel affect the total achievable information rates and capacity of a system. By means of the commonly used QPSK modulation,…