Related papers: Accurate harmonic vibrational frequencies for diat…
Light-matter coupled Hamiltonians are central to cavity materials engineering and polaritonic chemistry, but are challenging to simulate with classical hardware due to the scaling of the Hilbert space with the number of quantum photon modes…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
First-quantized, real-space formulations of quantum chemistry on quantum computers are appealing: qubit count scales logarithmically with spatial resolution, and Coulomb operators achieve quadratic instead of quartic computational scaling…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
Variational quantum algorithms exploit the features of superposition and entanglement to optimize a cost function efficiently by manipulating the quantum states. They are suitable for noisy intermediate-scale quantum (NISQ) computers that…
The numerical emulation of quantum physics and quantum chemistry often involves an intractable number of degrees of freedom and admits no known approximation in general form. In practice, representing quantum-mechanical states using…
The rapid development of machine learning and quantum computing has placed quantum machine learning at the forefront of research. However, existing quantum machine learning algorithms based on quantum variational algorithms face challenges…
Running quantum algorithms on real hardware is essential for understanding their strengths and limitations, especially in the noisy intermediate scale quantum (NISQ) era. Herein we focus on the practical aspect of quantum computational…
Subspace diagonalisation methods have appeared recently as promising means to access the ground state and some excited states of molecular Hamiltonians by classically diagonalising small matrices, whose elements can be efficiently obtained…
A universal fault-tolerant quantum computer that can solve efficiently problems such as integer factorization and unstructured database search requires millions of qubits with low error rates and long coherence times. While the experimental…
Variational quantum algorithms are one of the most promising methods that can be implemented on noisy intermediate-scale quantum (NISQ) machines to achieve a quantum advantage over classical computers. This article describes the use of a…
Quantum metrology offers an enhanced performance in experiments such as gravitational wave-detection, magnetometry or atomic clocks frequency calibration. The enhancement, however, requires a delicate tuning of relevant quantum features…
Quantum simulations of molecular systems on quantum computers often employ minimal basis sets of Gaussian orbitals. In comparison with more realistic basis sets, quantum simulations employing minimal basis sets require fewer qubits and…
Quantum algorithms for simulating large and complex molecular systems are still in their infancy, and surpassing state-of-the-art classical techniques remains an ever-receding goal post. A promising avenue of inquiry in the meanwhile is to…
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B,…
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…
Precision measurements of frequency are critical to accurate timekeeping, and are fundamentally limited by quantum measurement uncertainties. While for time-independent quantum Hamiltonians, the uncertainty of any parameter scales at best…
High-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, level of theory and basis set pair recommendations for these…