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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)…
Despite using a novel model of computation, quantum computers break down programs into elementary gates. Among such gates, entangling gates are the most expensive. In the context of fermionic simulations, we develop a suite of compilation…
Molecular quantum simulations with the variational quantum eigensolver (VQE) rely on ansatz states that approximate the molecular ground states. These ansatz states are generally defined by parametrized fermionic excitation operators and an…
Advances in quantum simulator technology is increasingly required because research on quantum algorithms is becoming more sophisticated and complex. State vector simulation utilizes CPU and memory resources in computing nodes exponentially…
Simulating the dynamics of electrons and other fermionic particles in quantum chemistry, materials science, and high-energy physics is one of the most promising applications of fault-tolerant quantum computers. However, the overhead in…
The mapping of fermionic states onto qubit states, as well as the mapping of fermionic Hamiltonian into quantum gates enables us to simulate electronic systems with a quantum computer. Benefiting the understanding of many-body systems in…
Quantum chemistry simulations on a quantum computer suffer from the overhead needed for encoding the fermionic problem in a bosonic system of qubits. By exploiting the block diagonality of a fermionic Hamiltonian, we show that the number of…
We propose a computational protocol for quantum simulations of Fermionic Hamiltonians on a quantum computer, enabling calculations which were previously not feasible with conventional encoding and ansatses of variational quantum…
Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. Here we consider methods to make proposed chemical simulation algorithms computationally…
We conducted a thorough evaluation of various state-of-the-art strategies to prepare the ground state wavefunction of a system on a quantum computer, specifically within the framework of variational quantum eigensolver (VQE). Despite the…
Quantum simulations are bound to be one of the main applications of near-term quantum computers. Quantum chemistry and condensed matter physics are expected to benefit from these technological developments. Several quantum simulation…
As the advances in quantum hardware bring us into the noisy intermediate-scale quantum (NISQ) era, one possible task we can perform without quantum error correction using NISQ machines is the variational quantum eigensolver (VQE) due to its…
Near-term quantum simulators are mostly based on qubit-based architectures. However, their imperfect nature significantly limits their practical application. The situation is even worse for simulating fermionic systems, which underlie most…
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)…
Simulating fermionic systems on a quantum computer requires representing fermionic states using qubits. The complexity of many simulation algorithms depends on the complexity of implementing rotations generated by fermionic…
Universal fault-tolerant quantum computers will require error-free execution of long sequences of quantum gate operations, which is expected to involve millions of physical qubits. Before the full power of such machines will be available,…
As the field of quantum computing grows, novel algorithms which take advantage of quantum phenomena need to be developed. As we are currently in the NISQ (noisy intermediate scale quantum) era, quantum algorithm researchers cannot reliably…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship…
Simulating the properties of many-body fermionic systems is an outstanding computational challenge relevant to material science, quantum chemistry, and particle physics. Although qubit-based quantum computers can potentially tackle this…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…