Related papers: Quantum-centric computation of molecular excited s…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
The development of new superconducting circuits and the improvement of existing ones rely on the accurate modeling of spectral properties which are key to achieving the needed advances in qubit performance. Systematic circuit analysis at…
Determining the exponentially scaled ground state wavefunction and the associated molecular properties remains one of the central challenges in quantum chemistry. Hybrid quantum-classical algorithms implemented on quantum computers offer a…
Variational Quantum Algorithms (VQAs) are iterative algorithms suited to implementation on current-era quantum devices. VQAs employ classical optimization to minimize cost functions evaluated on quantum circuits. However, the extent to…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
This work explores the application of the concurrent variational quantum eigensolver (cVQE) for computing excited states of the Schwinger model. By designing suitable ansatz circuits utilizing universal SO(4) or SO(8) qubit gates, we…
We systematically investigate the calculation of excited states in quantum chemistry using auxiliary field quantum Monte Carlo (AFQMC). Symmetry allows targeting of the lowest triplet excited states in AFQMC based on restricted open-shell…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
The standard and renormalized coupled cluster methods with singles, doubles, and noniterative triples and their generalizations to excited states, based on the equation of motion coupled cluster approach, are applied to the He-4 and O-16…
We present the Virtual Quantum Device (VQD) platform, a system based on the QuEST quantum emulator. Through the use of VQDs, non-expert users can emulate specific quantum computers with detailed error models, bespoke gate sets and…
Since several years the preparation and manipulation of a small number of quantum systems in a controlled and coherent way is feasible in many experiments. In fact, these experiments are nowadays commonly used for quantum simulation and…
The possibility of performing quantum chemical calculations using quantum computers has attracted much interest. In this regard, variational quantum deflation (VQD) is a quantum-classical hybrid algorithm for the calculation of excited…
Variational quantum eigensolver (VQE) is an appealing candidate for the application of near-term quantum computers. A technique introduced in [Higgot et al., Quantum 3, 156 (2019)], which is named variational quantum deflation (VQD), has…
We introduce the Qumode Subspace Variational Quantum Eigensolver (QSS-VQE), a hybrid quantum-classical algorithm for computing molecular excited states using the Fock basis of bosonic qumodes in circuit quantum electrodynamics (cQED)…
We propose a state-specific orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for the use on near-term quantum computers, which can be combined with any overlap-based…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains…
Quantum annealing (QA) is one of the ways to search the ground state of the problem Hamiltonian. Here, we propose the QA scheme to search arbitrary excited states of the problem Hamiltonian. In our scheme, an $n$-th excited state of the…
Accurate prediction of excited states in battery electrolytes is central to understanding photostability, oxidative stability, and degradation. We employ hybrid quantum-classical algorithms -- the Variational Quantum Eigensolver (VQE) for…