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

Optimal algorithm design for federated learning (FL) remains an open problem. This paper explores the full potential of FL in practical edge computing systems where workers may have different computation and communication capabilities, and…

We address the problem of multiple local optima commonly arising in optimization problems for multi-agent systems, where objective functions are nonlinear and nonconvex. For the class of coverage control problems, we propose a systematic…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

Network slicing promises to provision diversified services with distinct requirements in one infrastructure. Deep reinforcement learning (e.g., deep $\mathcal{Q}$-learning, DQL) is assumed to be an appropriate algorithm to solve the…

Localization is an essential component for autonomous robots. A well-established localization approach combines ray casting with a particle filter, leading to a computationally expensive algorithm that is difficult to run on…

We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…

In this paper, we consider approximating the parameter-to-solution maps of parametric partial differential equations (PPDEs) using deep neural networks (DNNs). We propose an efficient approach combining reduced collocation methods (RCMs)…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…

The practical utility of M{\o}ller-Plesset (MP) perturbation theory is severely constrained by the use of Hartree-Fock (HF) orbitals. It has recently been shown that use of regularized orbital-optimized MP2 orbitals and scaling of MP3…

Existing low-bit Microscaling (MX) formats, such as MXFP4, often suffer from substantial accuracy degradation due to the use of a shared scaling factor with the Power-of-Two format. In this work, we explore strategies that introduce minimal…

We present a novel, practical, and provable approach for solving diagonally constrained semi-definite programming (SDP) problems at scale using accelerated non-convex programming. Our algorithm non-trivially combines acceleration motions…

In component shape optimization, the component properties are often evaluated by computationally expensive simulations. Such optimization becomes unfeasible when it is focused on a global search requiring thousands of simulations to be…

Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…

Post-selection strategies that discard low-confidence computational results can significantly improve the effective fidelity of quantum error correction at the cost of reduced acceptance rates, which can be particularly useful for offline…

Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn-Sham DFT, which is increasingly desired for contemporary molecular research. However, its accuracy is…

Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…

We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The…

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…

It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf…