Related papers: Quantum Algorithms for Simulating Nuclear Effectiv…

Hamiltonian simulation is one of the most important problems in quantum computation, and quantum singular value transformation (QSVT) is an efficient way to simulate a general class of Hamiltonians. However, the QSVT circuit typically…

Quantum simulation algorithms often require numerous ancilla qubits and deep circuits, prohibitive for near-term hardware. We introduce a framework for simulating quantum channels using ensembles of low-depth circuits in place of many-qubit…

Solutions to the nuclear many-body problem rely on effective interactions, and in general effective operators, to take into account effects not included in calculations. These include effects due to the truncation to finite model spaces…

The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…

We present a use case of practical utility of quantum computing by employing a quantum computer in the investigation of the linear H$_4$ molecule as a simple model to comply with the requirements of singlet fission. We leverage a series of…

We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…

Quantum dynamics of the radical pair mechanism is a major driving force in quantum biology, materials science, and spin chemistry. The rich quantum physical underpinnings of the mechanism are determined by a coherent oscillation (quantum…

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 quantum imaginary-time evolution (QITE) is a major promise of quantum computation. However, the known algorithms are either probabilistic (repeat until success) with impractically small success probabilities or coherent (quantum…

Quantum operations on pure states can be fully represented by unitary matrices. Variational quantum circuits, also known as quantum neural networks, embed data and trainable parameters into gate-based operations and optimize the parameters…

One of the core research questions in the theory of quantum computing is to find out to what precise extent the classical simulation of a noisy quantum circuits is possible and where potential quantum advantages can set in. In this work, we…

Quantum algorithms are promising candidates for the enhancement of computational efficiency for a variety of computational tasks, allowing for the numerical study of physical systems intractable to classical computers. In the Noisy…

As a milestone for general-purpose computing machines, we demonstrate that quantum processors can be programmed to efficiently simulate dynamics that are not native to the hardware. Moreover, on noisy devices without error correction, we…

We discuss how to simulate simple quantum logic operations with a large number of qubits. These simulations are needed for experimental testing of scalable solid-state quantum computers. Quantum logic for remote qubits is simulated in a…

Modeling low energy eigenstates of fermionic systems can provide insight into chemical reactions and material properties and is one of the most anticipated applications of quantum computing. We present three techniques for reducing the cost…

Gaussian process (GP) emulator has been used as a surrogate model for predicting force field and molecular potential, to overcome the computational bottleneck of molecular dynamics simulation. Integrating both atomic force and energy in…

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.…

Advances in quantum computation for electronic structure, and particularly heuristic quantum algorithms, create an ongoing need to characterize the performance and limitations of these methods. Here we discuss some potential pitfalls…

We show that certain computational algorithms can be simulated on a quantum computer with exponential efficiency and be insensitive to phase errors. Our explicit algorithm simulates accurately the classical chaotic dynamics for…

We describe a simple, efficient method for simulating Hamiltonian dynamics on a quantum computer by approximating the truncated Taylor series of the evolution operator. Our method can simulate the time evolution of a wide variety of…