Related papers: Quantum chemistry beyond Born-Oppenheimer approxim…
We present a super-polynomial improvement in the precision scaling of quantum simulations for coupled classical-quantum systems in this paper. Such systems are found, for example, in molecular dynamics simulations within the…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
Harnessing the full power of nascent quantum processors requires the efficient management of a limited number of quantum bits with finite lifetime. Hybrid algorithms leveraging classical resources have demonstrated promising initial results…
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…
Although a universal quantum computer is still far from reach, the tremendous advances in controllable quantum devices, in particular with solid-state systems, make it possible to physically implement "quantum simulators". Quantum…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices. In spite of the success of variational hybrid…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
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…
We apply the Born--Oppenheimer approximation to a harmonic diatomic molecule with one electron. We compare the exact and approximate results not only for the internal degrees of freedom but also for the motion of the center of mass. We…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
We investigate the quantum algorithm of Babbush et al. (arXiv:2303.13012v3) for simulating coupled harmonic oscillators, which promises exponential speedups over classical methods. Focusing on linearly connected oscillator chains, we bridge…
Quantum simulations of chemistry in first quantization offer important advantages over approaches in second quantization including faster convergence to the continuum limit and the opportunity for practical simulations outside the…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
We explore a non-variational quantum state preparation approach combined with the ADAPT operator selection strategy in the application of preparing the ground state of a desired target Hamiltonian. In this algorithm, energy gradient…
Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
Quantum phase estimation combined with Hamiltonian simulation is the most promising algorithmic framework to computing ground state energies on quantum computers. Its main computational overhead derives from the Hamiltonian simulation…
Particles produced in high energy collisions that are charged under one of the fundamental forces will radiate proportionally to their charge, such as photon radiation from electrons in quantum electrodynamics. At sufficiently high…
This work applies a reduced basis method to study the continuum physics of a finite quantum system -- either few or many-body. Specifically, I develop reduced-order models, or emulators, for the underlying inhomogeneous Schr\"{o}dinger…
We propose a method for the algorithmic quantum simulation of memory effects described by integrodifferential evolution equations. It consists in the systematic use of perturbation theory techniques and a Markovian quantum simulator. Our…