相关论文: Solving an Industrially Relevant Quantum Chemistry…
The physics of quantum mechanics is the inspiration for, and underlies, quantum computation. As such, one expects physical intuition to be highly influential in the understanding and design of many quantum algorithms, particularly…
We study the performance of our previously proposed Projective Quantum Eigensolver (PQE) on IBM's quantum hardware in conjunction with error mitigation techniques. For a single qubit model of H$_2$, we find that we are able to obtain…
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the desire to be able to treat ever larger molecules or…
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…
The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
Quantum algorithms are promising candidates for the enhancement of computational efficiency for a variety of computational tasks, allowing for the numerical study of physical systems intractable to classical computers. In the Noisy…
Implementing variational quantum algorithms with noisy intermediate-scale quantum machines of up to a hundred qubits is nowadays considered as one of the most promising routes towards achieving a quantum practical advantage. In multiqubit…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
In electronic structure calculations, the transcorrelated method consists in transforming the Hamiltonian so as to remove the Coulomb cusp in its eigenfunctions. As a result, the wavefunction can be described more accurately without…
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)…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
The quantum open-system simulation is an important category of quantum simulation. By simulating the thermalisation process at the zero temperature, we can solve the ground-state problem of quantum systems. To realise the open-system…
The task of estimating the ground state of Hamiltonians is an important problem in physics with numerous applications ranging from solid-state physics to combinatorial optimization. We provide a hybrid quantum-classical algorithm for…
Quantum computers promise scalable treatments of electronic structure, yet applying variational quantum eigensolvers (VQE) on realistic drug-like molecules remains constrained by the performance limitations of near-term quantum hardwares. A…
We evaluate the quantum resource requirements for ATP/metaphosphate hydrolysis, one of the most important reactions in all of biology with implications for metabolism, cellular signaling, and cancer therapeutics. In particular, we consider…
Quantum computers have the potential to advance material design and drug discovery by performing costly electronic structure calculations. A critical aspect of this application requires optimizing the limited resources of the quantum…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Quantum simulation of complex quantum systems and their properties often requires the ability to prepare initial states in an eigenstate of the Hamiltonian to be simulated. In addition, to compute the eigenvalues of a Hamiltonian is in…
A key requirement to perform simulations of large quantum systems on near-term quantum hardware is the design of quantum algorithms with short circuit depth that finish within the available coherence time. A way to stay within the limits of…