Related papers: Enhancing initial state overlap through orbital op…
Quantum computation offers significant potential for accelerating the simulation of molecules and materials through algorithms such as quantum phase estimation (QPE). However, the expected speedup in ground-state energy estimation depends…
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…
Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We…
Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like…
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. For large molecules and extended materials, it becomes…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…
We propose a general-purpose quantum algorithm for preparing ground states of quantum Hamiltonians from a given trial state. The algorithm is based on techniques recently developed in the context of solving the quantum linear systems…
We demonstrate that, rather than resorting to high-cost dynamic correlation methods, qualitative failures in excited-state potential energy surface predictions can often be remedied at no additional cost by ensuring that optimal molecular…
Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
A milestone in the field of quantum computing will be solving problems in quantum chemistry and materials faster than state-of-the-art classical methods. The current understanding is that achieving quantum advantage in this area will…
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…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
Finding the ground state of a Hamiltonian system is of great significance in many-body quantum physics and quantum chemistry. We propose an improved iterative quantum algorithm to prepare the ground state of a Hamiltonian. The crucial point…
Quantum optimization algorithms offer a promising route to finding the ground states of target Hamiltonians on near-term quantum devices. None the less, it remains necessary to limit the evolution time and circuit depth as much as possible,…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Quantum computing is believed to be particularly useful for the simulation of chemistry and materials, among the various applications. In recent years, there have been significant advancements in the development of near-term quantum…
Significant effort in applied quantum computing has been devoted to the problem of ground state energy estimation for molecules and materials. Yet, for many applications of practical value, additional properties of the ground state must be…
We propose a hybrid quantum-classical algorithm for approximating the ground state and ground state energy of a Hamiltonian. Once the Ansatz has been decided, the quantum part of the algorithm involves the calculation of two overlap…