相关论文: Quantum point defects in 2D materials: The QPOD da…

DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…

Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…

Patterning antidots ("voids") into well-defined antidot lattices creates an intriguing class of artificial structures for the periodic modulation of 2D electron systems, leading to anomalous transport properties and exotic quantum phenomena…

Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, benefit from curated datasets of physical molecular properties. However, there is a lack of sufficiently large data collections that include…

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…

Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and…

Quantum error detection (QED) offers a promising pathway to fault tolerance in near-term quantum devices by balancing error suppression with minimal resource overhead. However, its practical utility hinges on optimizing design…

Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…

The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can…

Two-dimensional (2D) materials are among the most promising candidates for beyond-silicon electronic, optoelectronic and quantum computing applications. Recently, their recognized importance sparked a push to discover and characterize novel…

In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The…

Fabrication errors pose a significant challenge in scaling up solid-state quantum devices to the sizes required for fault-tolerant (FT) quantum applications. To mitigate the resource overhead caused by fabrication errors, we combine two…

Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…

QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…

Automatic Defect Analysis and Qualification (ADAQ) is a collection of automatic workflows developed for high-throughput simulations of magneto-optical properties of point defect in semiconductors. These workflows handle the vast number of…

Material defects fundamentally limit the coherence times of superconducting qubits, and manufacturing completely defect-free devices is not yet possible. Therefore, understanding the interactions between defects and a qubit in a real…

Quantum computing is a promising paradigm to solve computationally intractable problems. Various companies such as, IBM, Rigetti and D-Wave offer quantum computers using a cloud-based platform that possess several interesting features.…

We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…

Characterizing quantum flakes is a critical step in quantum hardware engineering because the quality of these flakes directly influences qubit performance. Although computer vision methods for identifying two-dimensional quantum flakes have…