Related papers: Interoperable Workflows by Exchanging Grid-Based D…
Quantum computing holds great promise for surpassing the limits of classical devices in many fields. Despite impressive developments, however, current research is primarily focused on qubits. At the same time, quantum hardware based on…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
Predicting the 3D structure of proteins is one of the most important problems in current biochemical research. In this article, we explain how to combine recent deep learning advances with the well known technique of quantum walks applied…
Quantum dense coding is a protocol for transmitting two classical bits of information from a sender (Alice) to a remote receiver (Bob) by sending only one quantum bit (qubit). In this article, we propose an experimentally feasible scheme to…
Integrated photonics has enabled much progress towards quantum technologies. Many applications, including quantum communication, sensing, and distributed and cloud quantum computing, will require coherent photonic interconnection between…
Experimental materials science is experiencing significant growth due to automated experimentation and AI techniques. Integrated autonomous platforms are emerging, combining generative models, robotics, simulations, and automated systems…
In general, it is important to identify what is the informational resource for quantum tasks. Quantum energy teleportation (QET) is a quantum task, which attains energy transfer in an operational meaning by local operations and classical…
Accurate prediction of the physicochemical properties of molecular mixtures using graph neural networks remains a significant challenge, as it requires simultaneous embedding of intramolecular interactions while accounting for mixture…
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these processes, the development of reliable theoretical models is…
Blockchain systems have received much attention and promise to revolutionize many services. Yet, despite their popularity, current blockchain systems exist in isolation, that is, they cannot share information. While interoperability is…
Modern TEM instrumentation can probe a wide range of structural, optical, and chemical properties with unprecedented resolution. However, each of these properties must be recorded in independent datasets using different detector modes with…
Binding processes are difficult to sample with molecular-dynamics (MD) simulations. In particular, the state space exploration is often incomplete. Evaluating the molecular interaction energy on a grid circumvents this problem but is…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Molecular spin qudits based on lanthanide complexes offer a promising platform for quantum technologies, combining chemical tunability with multi-level encoding. However, experimental demonstrations of their envisaged capabilities remain…
As the realization of a fully operational quantum computer remains distant, quantum simulation, whereby one quantum system is engineered to simulate another, becomes a key goal of great practical importance. Here we report on a variational…
Innovative solutions and developments are being inspected to tackle rising electrical power demand to be supplied by clean forms of energy. The integration of renewable energy generations, varying nature loads, importance of active role of…
This paper introduces a vision for Quantum Software Development lifecycle, proposing a hybrid full-stack iterative model that integrates quantum and classical computing. Addressing the current challenges in Quantum Computing (QC) such as…
Scaling up quantum computers to attain substantial speedups over classical computing requires fault tolerance. Conventionally, protocols for fault-tolerant quantum computation demand excessive space overheads by using many physical qubits…