Related papers: First-principles computational methods for quantum…
Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…
Identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPE) requires a deep understanding of underlying carrier recombination mechanisms. Yet, the dominant mechanism of carrier…
Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…
Large-scale quantum networks will enable entirely new applications of quantum information science in fields such as quantum communication, distributed quantum computing, sensing, and metrology. To build nodes of such networks, diamond color…
The development of quantum computing systems has been a staple of academic research since the mid-1990s when the first proposal for physical platforms were proposed using Nuclear Magnetic Resonance and Ion-Trap hardware. These first…
Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…
A fascinating photonic platform with a small device scale, fast operating speed, as well as low energy consumption is two-dimensional (2D) materials, thanks to their in-plane crystalline structures and out-of-plane quantum confinement. The…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
Defects are ubiquitous in nature, for example dislocations, shocks, bores, or impurities of various kinds, and their descriptions are an important part of any physical theory. However, one might ask the question: what types of defect are…
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both intrinsic…
Semiconductors are the backbone of modern technology, garnering decades of investment in high quality materials and devices. Electron spin systems in semiconductors, including atomic defects and quantum dots, have been demonstrated in the…
Quantum technologies have shown immeasurable potential to effectively solve several information processing tasks such as prime number factorization, unstructured database search or complex macromolecule simulation. As a result of such…
Study and design of magneto-optically active single point defects in semiconductors are rapidly growing fields due to their potential in quantum bit and single photon emitter applications. Detailed understanding of the properties of…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be…
The ability to incorporate quantum phenomena in computing unlocks a host of new ways to make mistakes. This work surveys existing studies and approaches to debugging quantum programs. It then presents a set of examples that stem from…
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…
Technological advancement towards the quantum era requires secure communication, quantum computation, and ultra-sensitive sensing capabilities. Layered quantum materials (LQMs) have remarkable optoelectronic and quantum properties that can…
Two-dimensional (2D) materials display nanoscale dynamic ripples that significantly impact their properties. Defects within the crystal lattice are the elementary building blocks to tailor the material's morphology. While some studies have…