Related papers: Hyperfine Coupling Constants on Quantum Computers:…
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal contraction. The HFCCs are computed as a first-order property…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Interacting spin systems in solids underpin a wide range of quantum technologies, from quantum sensors and single-photon sources to spin-defect-based quantum registers and processors. We develop a quantum-computer-aided framework for…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
Hybrid quantum systems seek to combine the strength of its constituents to master the fundamental conflicting requirements of quantum technology: fast and accurate systems control together with perfect shielding from the environment,…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
Catalytic processes are vital in the chemical industry, with nitrogen-to-ammonia conversion being a major industrial process. Designing catalysts relies on computational chemistry methods like Density Functional Theory (DFT), which have…
Hybrid quantum-high performance computing (Q-HPC) workflows are emerging as a key strategy for running quantum applications at scale in current noisy intermediate-scale quantum (NISQ) devices. These workflows must operate seamlessly across…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventional encoding and ansatses of variational quantum…
Scalable fault-tolerant quantum computer architectures require quantum gates that operate within a small fraction of the qubit decoherence time and with high accuracy over a bandwidth set by the decoherence rate. Electron spin quantum bits…
Quantum simulations of the hydroxide anion and hydroxyl radical are reported, employing variational quantum algorithms for near-term quantum devices. The energy of each species is calculated along the dissociation curve, to obtain…
We present an application of the linear scaling Frozen Density Embedding (FDE) formulation of subsystem DFT to the calculation of isotropic hyperfine coupling constants (hfccs) of atoms belonging to a guanine radical cation embedded in a…
We investigate hyperfine induced electron spin and entanglement dynamics in a system of two quantum dot spin qubits. We focus on the situation of zero external magnetic field and concentrate on approximation-free theoretical methods. We…
We suggest an architecture for quantum computing with spin-pair encoded qubits in silicon. Electron-nuclear spin-pairs are controlled by a dc magnetic field and electrode-switched on and off hyperfine interaction. This digital processing is…
Hole spin qubits are frontrunner platforms for scalable quantum computers, but state-of-the-art devices suffer from noise originating from the hyperfine interactions with nuclear defects. We show that these interactions have a highly…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Coupled cluster calculations are traditionally performed over Hartree-Fock reference orbitals (HF-CC methodology). However, it has been repeatedly argued in the literature that the use of a Kohn-Sham reference (KS-CC methodology) might…
Accurate prediction of muon hyperfine constants is useful for interpreting muon spin spectroscopy data, yet standard methods such as density functional theory (DFT) compute muon-electron pair density functions, and thus hyperfine constants,…