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The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Recent experimental progress with Alkaline-Earth atoms has opened the door to quantum computing schemes in which qubits are encoded in long-lived nuclear spin states, and the metastable electronic states of these species are used for…
A longstanding computational challenge is the accurate simulation of many-body particle systems. Especially for deriving key characteristics of high-impact but complex systems such as battery materials and high entropy alloys (HEA). While…
Quantum chemistry is one of the most promising applications of quantum computers in the near future. For noisy intermediate-scale quantum devices, the quantum-classical hybrid framework based on the variational quantum eigensolver (VQE) has…
Direct air capture of Carbon Dioxide is a technical solution that does not rely on natural processes to capture CO2 from the atmosphere. In DAC, the filter material is designed to specifically bind CO2 molecules. Hence a high-capacity…
We demonstrate the use of the Variational Quantum Eigensolver (VQE) to simulate solid state crystalline materials. We adapt the Unitary Coupled Cluster ansatz to periodic boundary conditions in real space and momentum space representations…
Some of the computational limitations in solving the nuclear many-body problem could be overcome by utilizing quantum computers. The nuclear shell-model calculations providing deeper insights into the properties of atomic nuclei, is one…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
Adaptive variational quantum simulation algorithms use information from the quantum computer to dynamically create optimal trial wavefunctions for a given problem Hamiltonian. A key ingredient in these algorithms is a predefined operator…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
Quantum computers promise to revolutionize our ability to simulate molecules, and cloud-based hardware is becoming increasingly accessible to a wide body of researchers. Algorithms such as Quantum Phase Estimation and the Variational…
ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, ADAPT-VQE is sensitive to local…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Bridging generative foundation models with non-equilibrium thin-film synthesis remains a central challenge, limiting the practical impact of AI-driven materials discovery on semiconductor dielectrics. Here, we introduce IDEAL (Inverse…
Molecular quantum-dot Cellular Automata (QCA) may provide low-power, high-speed computational hardware for processing classical information. Simulation and modeling play an important role in the design of QCA circuits because fully-coherent…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Ultrathin dielectric tunneling barriers are critical to Josephson junction (JJ) based superconducting quantum bits (qubits). However, the prevailing technique of thermally oxidizing aluminum via oxygen diffusion produces problematic…