Related papers: Faster quantum chemistry simulations on a quantum …
Quantum computing holds the promise of solving problems intractable for classical computers, but practical large-scale quantum computation requires error correction to protect against errors. Fault-tolerant quantum computing (FTQC) enables…
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)…
We describe quantum circuits with only $\widetilde{\cal O}(N)$ Toffoli complexity that block encode the spectra of quantum chemistry Hamiltonians in a basis of $N$ arbitrary (e.g., molecular) orbitals. With ${\cal O}(\lambda / \epsilon)$…
Solving quantum molecular systems presents a significant challenge for classical computation. The advent of early fault-tolerant quantum computing (EFTQC) devices offers a promising avenue to address these challenges, leveraging advanced…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
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,…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
Quantum computational chemistry has emerged as an important application of quantum computing. Hybrid quantum-classical computing methods, such as variational quantum eigensolvers (VQE), have been designed as promising solutions to quantum…
Quantum computing promises revolutionary advances in modeling materials and molecules. However, the up-to-date runtime estimates for utility-scale applications on certain quantum hardware systems are in the order of years rendering quantum…
Due to the high error rate of a qubit, detecting and correcting errors on it is essential for fault-tolerant quantum computing (FTQC). Among several FTQC techniques, lattice surgery (LS) using surface code (SC) is currently promising. To…
Quantum computing (QC) provides a promising avenue toward enabling quantum chemistry calculations, which are classically impossible due to a computational complexity that increases exponentially with system size. As fully fault-tolerant…
Achieving fault-tolerant quantum computation (FTQC) demands simultaneous progress in physical qubit performance and quantum error correction (QEC). This work reviews and benchmarks experimental advancements towards FTQC across leading…
Fault-tolerance is the future of quantum computing, ensuring error-corrected quantum computation that can be used for practical applications. Resource requirements for fault-tolerant quantum computing (FTQC) are daunting, and hence,…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
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…