Related papers: Quantum algorithms for electronic structure calcul…
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…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
Constructing appropriate unitary matrix operators for new quantum algorithms and finding the minimum cost gate sequences for the implementation of these unitary operators is of fundamental importance in the field of quantum information and…
Quantum computing opens up new possibilities for the simulation of many-body nuclear systems. As the number of particles in a many-body system increases, the size of the space if the associated Hamiltonian increases exponentially. This…
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…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step,…
The performance of quantum algorithms for ground-state energy estimation is directly impacted by the quality of the initial state, where quality is traditionally defined in terms of the overlap of the input state with the target state. An…
Achieving an accurate description of fermionic systems typically requires considerably many more orbitals than fermions. Previous resource analyses of quantum chemistry simulation often failed to exploit this low fermionic number…
By exploiting the invariance of the molecular Hamiltonian by a unitary transformation of the orbitals it is possible to significantly shorter the depth of the variational circuit in the Variational Quantum Eigensolver (VQE) algorithm by…
As physical implementations of quantum architectures emerge, it is increasingly important to consider the cost of algorithms for practical connectivities between qubits. We show that by using an arrangement of gates that we term the…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
Quantum chemistry is a promising application of future quantum computers, but the requirements on qubit count and other resources suggest that modular computing architectures will be required. We introduce an implementation of a quantum…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
A common situation in quantum many-body physics is that the underlying theories are known but too complicated to solve efficiently. In such cases one usually builds simpler effective theories as low-energy or large-scale alternatives to the…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
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…