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Secure inference enables privacy-preserving machine learning by leveraging cryptographic protocols that support computations on sensitive user data without exposing it. However, integrating cryptographic protocols with large language models…
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
The next significant step in the evolution and proliferation of artificial intelligence technology will be the integration of neural network (NN) models within embedded and mobile systems. This calls for the design of compact, energy…
Heterostructures combining diverse physico-chemical properties are increasingly in demand for a wide range of applications in modern science and technology. However, despite their importance in materials science, accurately determining…
With the development of affordable aberration-correctors, analytical scanning transmission electron microscopy (STEM) studies of complex interfaces can now be conducted at high spatial resolution at laboratories worldwide. Energy-dispersive…
Context: Entity resolution (ER) plays a pivotal role in data management by determining whether multiple records correspond to the same real-world entity. Because of its critical importance across domains such as healthcare, finance, and…
Reconfigurable Intelligent Surfaces (RISs) have emerged as a promising technology for next-generation wireless communications, offering energy-efficient control of electromagnetic (EM) waves. While conventional RIS models based on phase…
The interface between the insulators LaAlO$_3$ and SrTiO$_3$ accommodates a two-dimensional electron liquid (2DEL) -- a high mobility electron system exhibiting superconductivity as well as indications of magnetism and correlations. While…
Finite element methods based on cut-cells are becoming increasingly popular because of their advantages over formulations based on body-fitted meshes for problems with moving interfaces. In such methods, the cells (or elements) which are…
We have measured the electronic structure of the two-dimensional electron system (2DES) found at the Al/SrTiO3 (Al/STO) and LaAlO3/SrTiO3 (LAO/STO) interfaces by means of laser angle resolved photoemission spectroscopy, taking advantage of…
Structural equation models (SEMs) have been widely adopted for inference of causal interactions in complex networks. Recent examples include unveiling topologies of hidden causal networks over which processes such as spreading diseases, or…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
Swift electrons passing near or through metallic structures have proven to be an excellent tool for studying plasmons and other types of confined optical modes involving collective charge oscillations in the materials hybridized with…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
Although the governing equations of many systems, when derived from first principles, may be viewed as known, it is often too expensive to numerically simulate all the interactions they describe. Therefore researchers often seek simpler…
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and free distribution has given advanced materials simulation…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
This paper presents a strategy for the computation of structures with repeated patterns based on domain decomposition and block Krylov solvers. It can be seen as a special variant of the FETI method. We propose using the presence of…