Related papers: Fault-tolerant quantum algorithm for symmetry-adap…
Neutral atom arrays have recently emerged as a promising platform for quantum information processing. One important remaining roadblock for the large-scale application of these systems is the ability to perform error-corrected quantum…
We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more…
The fidelity susceptibility serves as a universal probe for quantum phase transitions, offering an order-parameter-free metric that captures ground-state sensitivity to Hamiltonian perturbations and exhibits critical scaling. Classical…
Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…
With gate error rates in multiple technologies now below the threshold required for fault-tolerant quantum computation, the major remaining obstacle to useful quantum computation is scaling, a challenge greatly amplified by the huge…
Fault-tolerant quantum computing is a promising tool for simulating molecules and materials, but frequently-considered applications require substantial resources, and the gap between hardware capabilities and requirements remains…
Estimating observable expectation values in eigenstates of quantum systems has a broad range of applications and is an area where early fault-tolerant quantum computers may provide practical quantum advantage. We develop a hybrid…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental…
The computational cost of quantum algorithms for physics and chemistry is closely linked to the spectrum of the Hamiltonian, a property that manifests in the necessary rescaling of its eigenvalues. The typical approach of using the 1-norm…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
We propose a novel technique for optimizing a modular fault-tolerant quantum computing architecture, taking into account any desired space-time trade-offs between the number of physical qubits and the fault-tolerant execution time of a…
Quantum computing experiments are transitioning from running on physical qubits to using encoded, logical qubits. Fault-tolerant computation can identify and correct errors, and has the potential to enable the dramatically reduced logical…
Measuring expectation values of observables is an essential ingredient in variational quantum algorithms. A practical obstacle is the necessity of a large number of measurements for statistical convergence to meet requirements of precision,…
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be…
In recent years, energy correlators have emerged as powerful observables for probing the fragmentation dynamics of high-energy collisions. We introduce the first numerical strategy for calculating energy correlators using the Hamiltonian…
We develop randomized quantum algorithms to simulate quantum collision models, also known as repeated interaction schemes, which provide a rich framework to model various open-system dynamics. The underlying technique involves composing…
A major challenge in practical quantum computation is the ineludible errors caused by the interaction of quantum systems with their environment. Fault-tolerant schemes, in which logical qubits are encoded by several physical qubits, enable…
Symmetry-adapted perturbation theory (SAPT) is a popular and versatile tool to compute and decompose noncovalent interaction energies between molecules. The intramolecular SAPT (ISAPT) variant provides a similar energy decomposition between…
The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of computational costs--SAPT(DFT) can provide similar accuracies…