Related papers: Low Depth Quantum Simulation of Electronic Structu…
Simulating quantum dynamics on classical computers is challenging for large systems due to the significant memory requirements. Simulation on quantum computers is a promising alternative, but fully optimizing quantum circuits to minimize…
Current and near-term quantum hardware is constrained by limited qubit counts, circuit depth, and the high cost of repeated measurements. We address these challenges for solid state Hamiltonians by introducing a logarithmic-qubit encoding…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
Simulation of quantum systems is expected to be one of the most important applications of quantum computing, with much of the theoretical work so far having focused on fermionic and spin-$\frac{1}{2}$ systems. Here, we instead consider…
Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulation time, limiting feasible…
Solving the electronic structure problem via unitary evolution of the electronic Hamiltonian is one of the promising applications of digital quantum computers. One of the practical strategies to implement the unitary evolution is via…
A primary objective of quantum computation is to efficiently simulate quantum physics. Scientifically and technologically important quantum Hamiltonians include those with spin-$s$, vibrational, photonic, and other bosonic degrees of…
The Suzuki-Trotter decomposition, which digitalizes quantum time evolution, provides a promising framework for simulating quantum dynamics on quantum hardware and exploring quantum advantage over classical computation. However, conventional…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
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 ${\cal O}(\lambda / \epsilon)$…
The simulation of quantum dynamics calls for quantum algorithms working in first quantized grid encodings. Here, we propose a variational quantum algorithm for performing quantum dynamics in first quantization. In addition to the usual…
We develop new algorithms for Quantum Singular Value Transformation (QSVT), a unifying framework that encapsulates most known quantum algorithms and serves as the foundation for new ones. Existing implementations of QSVT rely on block…
Simulating large-scale coupled-oscillator systems presents substantial computational challenges for classical algorithms, particularly when pursuing first-principles analyses in the thermodynamic limit. Motivated by the quantum algorithm…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
Quantum simulation promises to address many challenges in fields ranging from quantum chemistry to material science, and high-energy physics, and could be implemented in noisy intermediate-scale quantum devices. A challenge in building good…
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…
The quantum simulation of real molecules and materials is one of the most highly anticipated applications of quantum computing. Algorithms for simulating electronic structure using a first-quantized plane wave representation are especially…
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…