Related papers: TritonDFT: Automating DFT with a Multi-Agent Frame…

The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…

Current 3D scene graph generation (3DSGG) approaches heavily rely on a single-agent assumption and small-scale environments, exhibiting limited scalability to real-world scenarios. In this work, we introduce Multi-Agent 3D Scene Graph…

Transfer Learning has shown great potential to enhance single-agent Reinforcement Learning (RL) efficiency. Similarly, Multiagent RL (MARL) can also be accelerated if agents can share knowledge with each other. However, it remains a problem…

Despite the remarkable progress of large language models (LLMs), the capabilities of standalone LLMs have begun to plateau when tackling real-world, complex tasks that require interaction with external tools and dynamic environments.…

Density functional theory (DFT) remains the most widely used electronic structure method. Although exact in principle, in practice, it relies on approximations to the exchange-correlation (XC) functional, which is known to be a unique…

The 3D Discrete Fourier Transform (DFT) is a technique used to solve problems in disparate fields. Nowadays, the commonly adopted implementation of the 3D-DFT is derived from the Fast Fourier Transform (FFT) algorithm. However, evidence…

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for…

Numerical simulation is one of the mainstream methods in scientific research, typically performed by professional engineers. With the advancement of multi-agent technology, using collaborating agents to replicate human behavior shows…

Pre-trained Vision Transformers now serve as powerful tools for computer vision. Yet, efficiently adapting them for multiple tasks remains a challenge that arises from the need to modify the rich hidden representations encoded by the…

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…

Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source…

Time-dependent density-functional theory (TDDFT) is a formally exact approach to the time-dependent electronic many-body problem which is widely used for calculating excitation energies. We present a survey of the fundamental framework,…

Multi-dimensional discrete Fourier transforms (DFT) are typically decomposed into multiple 1D transforms. Hence, parallel implementations of any multi-dimensional DFT focus on parallelizing within or across the 1D DFT. Existing DFT packages…

Multi-task learning has recently emerged as a promising solution for a comprehensive understanding of complex scenes. In addition to being memory-efficient, multi-task models, when appropriately designed, can facilitate the exchange of…

Thematic Analysis (TA) is a widely used qualitative method that provides a structured yet flexible framework for identifying and reporting patterns in clinical interview transcripts. However, manual thematic analysis is time-consuming and…

Managing delivery deadlines in automated warehouses and factories is crucial for maintaining customer satisfaction and ensuring seamless production. This study introduces the problem of online multi-agent pickup and delivery with task…

In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Specifically, an explicitly time-dependent electronic wave packet…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

Real-world visualization tasks involve complex, multi-modal requirements that extend beyond simple text-to-chart generation, requiring reference images, code examples, and iterative refinement. Current systems exhibit fundamental…

The coordination of large-scale, decentralised systems, such as a fleet of Electric Vehicles (EVs) in a Vehicle-to-Grid (V2G) network, presents a significant challenge for modern control systems. While collaborative Digital Twins have been…