Related papers: A qubit-ADAPT Implementation for H$_2$ Molecules u…
The Variational Quantum Eigensolver (VQE) is a method of choice to solve the electronic structure problem for molecules on near-term gate-based quantum computers. However, the circuit depth is expected to grow significantly with problem…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We present a classically solvable model that leads to optimized low-depth quantum circuits leveraging separable pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the…
We propose an active-space approximation to reduce the quantum resources required for variational quantum eigensolver (VQE). Starting from the double exponential unitary coupled-cluster ansatz and employing the downfolding technique, we…
Accurately solving the Schr\"odinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue problem based on a system's autocorrelation function, avoiding…
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore…
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive scaling. The Variational Quantum Deflation…
Quantum computing may provide advantage in solving classical optimization problems. One promising algorithm is the quantum approximate optimization algorithm (QAOA). There have been many proposals for improving this algorithm, such as using…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
We develop and implement a novel pulse-based ansatz, which we call PANSATZ, for more efficient and accurate implementations of variational quantum algorithms (VQAs) on today's noisy intermediate-scale quantum (NISQ) computers. Our approach…
The still-maturing noisy intermediate-scale quantum (NISQ) technology faces strict limitations on the algorithms that can be implemented efficiently. In quantum chemistry, the variational quantum eigensolver (VQE) algorithm has become…
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the required circuit depth -- the number of applied…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Hardware-efficient empirical variational ans\"atze for Variational Quantum Eigensolver simulations of Quantum Chemistry suffer from the lack of a direct connection to classical Quantum Chemistry methods. In the present work, we propose a…
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture,…
Recent advances in quantum computing devices have brought attention to hybrid quantum-classical algorithms like the Variational Quantum Eigensolver (VQE) as a potential route to practical quantum advantage in chemistry. However, it is not…
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…
Molecular ground-state simulation is one of the most promising fields for demonstrating practical quantum advantage on near-term quantum computers. However, the Variational Quantum Eigensolver (VQE), a leading algorithm for this task, still…
Variational Quantum Eigensolver (VQE) provides a lucrative platform to determine molecular energetics in near-term quantum devices. While the VQE is traditionally tailored to determine the ground state wavefunction with the underlying…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…