Related papers: Active-Learning Inspired $\textit{Ab Initio}$ Theo…
Density Functional Theory (DFT) calculations have been widely used to predict the activity of catalysts based on the free energies of reaction intermediates. The incorporation of the state of the catalyst surface under the electrochemical…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Superconducting qubits have emerged as a potentially foundational platform technology for addressing complex computational problems deemed intractable with classical computing. Despite recent advances enabling multiqubit designs that…
The synthesis of materials with well-controlled composition and structure improves our understanding of their intrinsic electrical transport properties. Recent developments in atomically controlled growth have been shown to be crucial in…
Losses from two-level systems (TLS) associated with amorphous oxides remain one of the primary limitations to the performance of superconducting qubits and microwave cavities. Niobium resonators are widely used in quantum science…
Superconducting circuits are a leading platform for quantum computing. However, their coherence times are still limited and exhibit temporal fluctuations. Those phenomena are often attributed to the coupling between qubits and material…
While catalytic mechanisms on electrode surfaces have been proposed for decades, the pathways by which the product's chemical bonds evolve from the initial charge-trapping intermediates have not been resolved in time. Here, we discover a…
Tantalum (Ta) has emerged as a promising low-loss material, enabling record coherence times in superconducting qubits. This enhanced performance is largely attributed to its stable native oxide, which may host fewer two-level system (TLS)…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
We study layered systems and heterostructures of s-wave superconductors by means of a suitable generalization of Dynamical Mean-Field Theory. In order to reduce the computational effort, we consider an embedding scheme in which a relatively…
This article presents an adaptive Super-Twisting Sliding Mode Control framework for uncertain first-order systems, with rate-bounded perturbations, where the bound is constant but unknown. Positive definite barrier functions, when used in…
Zircaloy cladding corrosion in Light Water Reactors (LWRs) results in the formation of an outer oxide layer and in the thinning of the metallic portion of the cladding. At the \'Ecole Polytechnique F\'ed\'erale de Lausanne (EPFL), we aim to…
The key challenge in advancing multivalent-ion batteries lies in finding suitable intercalation hosts. Open-tunnel oxides, featuring one-dimensional channels or nanopores, show promise for enabling effective ion transport. However, the vast…
Hybrid superconductor/semiconductor devices play a crucial role in advancing quantum science and technology by merging the properties of superconductors and semiconductors. To operate these devices at high temperature, Niobium could…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
A 3D layered system of charges with logarithmic interaction parallel to the layers and random dipoles is studied via a novel variational method and an energy rationale which reproduce the known phase diagram for a single layer. Increasing…
We investigate the impact of two-level systems (TLSs) on superconductivity, treating them as soft modes localised in real space. We show that these defects can either enhance or suppress the superconducting critical temperature, depending…
Material disorders are one of the major sources of noise and loss in solid-state quantum devices, whose behaviors are often modeled as two-level systems (TLSs) formed by charge tunneling between neighboring sites. However, the role of their…
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…