Related papers: Exploration of Quantum Computing in Materials Disc…
CO2 capture and storage (CCS) technology is likely to be widely deployed in coming decades in response to major climate and economics drivers: CCS is part of every clean energy pathway that limits global warming to 2C or less and receives…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Quantum computers are invaluable tools to explore the properties of complex quantum systems. We show that dynamical localization of the quantum sawtooth map, a highly sensitive quantum coherent phenomenon, can be simulated on actual,…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
The qubit mapping problem (QMP) focuses on the mapping and routing of qubits in quantum circuits so that the strict connectivity constraints imposed by near-term quantum hardware are satisfied. QMP is a pivotal task for quantum circuit…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
Fast and accurate measurement is a highly desirable, if not vital, feature of quantum computing architectures. In this work we investigate the usefulness of adaptive measurements in improving the speed and accuracy of qubit measurement. We…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
Adsorption of the molecule CO on metallic surfaces is an important unsolved problem in Kohn-Sham density functional theory (KS-DFT). We present a detailed study of carbon monoxide adsorption on fcc (111) surfaces of 3d, 4d and 5d metals…
Digital quantum computing paradigm offers highly-desirable features such as universality, scalability, and quantum error correction. However, physical resource requirements to implement useful error-corrected quantum algorithms are…
Precise temperature measurements on systems of few ultracold atoms is of paramount importance in quantum technologies, but can be very resource-intensive. Here, we put forward an adaptive Bayesian framework that substantially boosts the…
Quantum computation is a promising emerging technology which, compared to conventional computation, allows for substantial speed-ups e.g. for integer factorization or database search. However, since physical realizations of quantum…
Covalent organic frameworks (COFs) are promising adsorbents for gas adsorption and separation, while identifying the optimal structures among their vast design space requires efficient high-throughput screening. Conventional…
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olympic Games, until hydrogen powered planes can be used. It is…
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a promising alternative due to its high energy density and…
We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…
This document explores the potential of quantum computing in Thermal Science. Conceived as a living document, it will be continuously updated with experimental findings and insights for the research community in Thermal Science. By…
Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…
Metal-organic frameworks (MOFs) incorporating open metal sites (OMS) have been identified as promising sorbents for many societally relevant-adsorption applications including CO$_2$ capture, natural gas purification and H$_2$ storage. It is…
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO$_2$), methane (CH$_4$), and dihydrogen (H$_2$) in carbophenes functionalized…