Related papers: Active-Learning Inspired $\textit{Ab Initio}$ Theo…
Superconducting qubits in today's quantum processing units are typically fabricated with angle-evaporated aluminum--aluminum-oxide--aluminum Josephson junctions. However, there is an urgent need to overcome the limited reproducibility of…
This paper shows how data-driven machine learning approaches can improve growth control, reproducibility, and physical insight in the pulsed laser deposition (PLD) growth of correlated oxides. Despite well-known relationships between growth…
The coherence of superconducting quantum computers is severely limited by material defects that create parasitic two-level-systems (TLS). Progress is complicated by lacking understanding how TLS are created and in which parts of a qubit…
The rate capability of layered lithium nickel manganese cobalt oxide (NMC) cathode materials plays a decisive role in high-power applications such as fast charging, necessitating a detailed understanding of lithium-ion diffusion. However,…
This work is concerned with Al/Al-oxide(AlO$_{x}$)/Al-layer systems which are important for Josephson-junction-based superconducting devices such as quantum bits. The device performance is limited by noise, which has been to a large degree…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
Multi-dimensional direct numerical simulation (DNS) of the Schr\"odinger equation is needed for design and analysis of quantum nanostructures that offer numerous applications in biology, medicine, materials, electronic/photonic devices,…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
Trapped ions are among the leading candidates for quantum computing technologies. Interfacing ion qubits in separate traps and interfacing ion qubits with superconducting qubits are two of the many challenges to scale up quantum computers.…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
The two-dimensional superconductor formed at the interface between the complex oxides, lanthanum aluminate (LAO) and strontium titanate (STO) has several intriguing properties that set it apart from conventional superconductors. Most…
We show that two superconducting qubits interacting via a fixed transversal coupling can be decoupled by appropriately-designed microwave feld excitations applied to each qubit. This technique is useful for removing the effects of spurious…
Quantum computing presents a promising alternative to classical computational methods for modeling strongly correlated materials with partially filled d orbitals. In this study, we perform a comprehensive quantum resource estimation using…
While 2D materials have enormous potential for future device technologies, many challenges must be overcome before they can be deployed at an industrial scale. One of these challenges is identifying the right semiconductor/insulator…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Microstructure often dictates materials performance, yet it is rarely treated as an explicit design variable because microstructure is hard to quantify, predict, and optimize. Here, we introduce an image centric, closed-loop framework that…
Two-level system (TLS) defects constitute a major decoherence source of quantum information science, but they are generally less understood at material interfaces than in deposited films. Here we study surface TLSs at the metal-air…