相关论文: Accuracy and Resource Estimations for Quantum Chem…
The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource…
The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…
Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on resolving this outstanding problem. Here we propose…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
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…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
The new field of quantum error correction has developed spectacularly since its origin less than two years ago. Encoded quantum information can be protected from errors that arise due to uncontrolled interactions with the environment.…
We present a hardware-efficient optimization scheme for quantum chemistry calculations, utilizing the Sampled Quantum Diagonalization (SQD) method. Our algorithm, optimized SQD (SQDOpt), combines the classical Davidson method technique with…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum computational chemistry holds great promise for simulating molecular systems more efficiently than classical methods by leveraging quantum bits to represent molecular wavefunctions. However, current implementations face significant…
A major milestone of quantum error correction is to achieve the fault-tolerance threshold beyond which quantum computers can be made arbitrarily accurate. This requires extraordinary resources and engineering efforts. We show that even…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
Fault tolerant quantum computing methods which work with efficient quantum error correcting codes are discussed. Several new techniques are introduced to restrict accumulation of errors before or during the recovery. Classes of eligible…
The rapid progress of noisy intermediate-scale quantum (NISQ) computing underscores the need to test and evaluate new devices and applications. Quantum chemistry is a key application area for these devices, and therefore serves as an…