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Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…
Computational materials screening studies require fast calculation of the properties of thousands of materials. The calculations are often performed with Density Functional Theory (DFT), but the necessary computer time sets limitations for…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
With gate error rates in multiple technologies now below the threshold required for fault-tolerant quantum computation, the major remaining obstacle to useful quantum computation is scaling, a challenge greatly amplified by the huge…
Quantum error correction (QEC) is believed to be essential for the realization of large-scale quantum computers. However, due to the complexity of operating on the encoded `logical' qubits, understanding the physical principles for building…
Accurate and robust quantum process tomography (QPT) is crucial for verifying quantum gates and diagnosing implementation faults in experiments aimed at building universal quantum computers. However, the reliability of QPT protocols is…
The number resolution of solid-state artificial atoms is of fundamental interest for the study of quantum few-body systems, yet remains experimentally challenging. Quantum optical experiments offer a non-invasive approach which links up…
Artificial intelligence is revolutionizing computational chemistry, bringing unprecedented innovation and efficiency to the field. To further advance research and expedite progress, we introduce the Quantum Open Organic Molecular (QO2Mol)…
One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense…
Quantum discord is a function of density-matrix elements (and through them, e.~g., of temperature, applied fields, time, and so forth). The domain of such a function in the case of two-qubit system with X or centrosymmetric (CS) density…
The implementation of large-scale fault-tolerant quantum computers calls for the integration of millions of physical qubits, with error rates of physical qubits significantly below 1%. This outstanding engineering challenge may benefit from…
Laser-directed-energy deposition (DED) offers advantages in additive manufacturing (AM) for creating intricate geometries and material grading. Yet, challenges like material inconsistency and part variability remain, mainly due to its…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
Atomic level qubits in silicon are attractive candidates for large-scale quantum computing, however, their quantum properties and controllability are sensitive to details such as the number of donor atoms comprising a qubit and their…
A key challenge in automated chemical compound space explorations is ensuring veracity in minimum energy geometries---to preserve intended bonding connectivities. We discuss an iterative high-throughput workflow for connectivity preserving…
Conformal field theories have been extremely useful in our quest to understand physical phenomena in many different branches of physics, starting from condensed matter all the way up to high energy. Here we discuss applications of…
Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been…
The design of large-scale colloidal quantum dots (QDs) assemblies and the investigation of their interaction with their close environment are of great interest for improving QD-based optoelectronic devices' performances. Understanding the…
Semiconductor materials provide a compelling platform for quantum technologies (QT), and the properties of a vast amount of materials can be found in databases containing information from both experimental and theoretical explorations.…
Quantum error correction (QEC) requires non-invasive measurements for fault tolerant quantum computing. Deviations from ideal quantum non-demolition (QND) measurements can disturb the encoded information. To address this challenge, we…