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Two-dimensional (2D) materials have been a hot research topic in the last decade, due to novel fundamental physics in the reduced dimension and appealing applications. Systematic discovery of functional 2D materials has been the focus of…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Predicting the three-dimensional (3D) structure of a protein from its primary sequence of amino acids is known as the protein folding (PF) problem. Due to the central role of proteins' 3D structures in chemistry, biology and medicine…
The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…
Superconducting microwave cavities with ultra-high Q-factors are revolutionizing the field of quantum computing, offering long coherence times exceeding 1 ms, which is critical for realizing scalable multi-qubit quantum systems with low…
Current approaches for building quantum computing devices focus on two-level quantum systems which nicely mimic the concept of a classical bit, albeit enhanced with additional quantum properties. However, rather than artificially limiting…
Quantum computing is a new technology that is expected to revolutionize the computation paradigm in the next few years. Qubits exploit the quantum physics proprieties to increase the parallelism and speed of computation. Unfortunately,…
Quantum computing experiments are transitioning from running on physical qubits to using encoded, logical qubits. Fault-tolerant computation can identify and correct errors, and has the potential to enable the dramatically reduced logical…
Superconducting integrated circuits have demonstrated a tremendous potential to realize integrated quantum computing processors. However, the downside of the solid-state approach is that superconducting qubits suffer strongly from energy…
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as…
Periodic material or crystal property prediction using machine learning has grown popular in recent years as it provides a computationally efficient replacement for classical simulation methods. A crucial first step for any of these…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Quantum error correction becomes a practical possibility only if the physical error rate is below a threshold value that depends on a particular quantum code, syndrome measurement circuit, and decoding algorithm. Here we present an…
Snapshots, i.e. projective measurements of local degrees of freedom, are the most standard data taken in experiments on quantum simulators. Snapshots are usually used to probe local physics. In this work we propose a simple protocol to…
The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…
Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a particularly important problem for high-throughput and…