Related papers: H\"uckel Molecular Orbital Theory on a Quantum Com…
Decoherence of quantum hardware is currently limiting its practical applications. At the same time, classical algorithms for simulating quantum circuits have progressed substantially. Here, we demonstrate a hybrid framework that integrates…
Quantum computers can efficiently simulate highly entangled quantum systems, offering a solution to challenges facing classical simulation of Quantum Field Theories (QFTs). This paper presents an alternative to traditional methods for…
We show in detail how the Jordan-Wigner transformation can be used to simulate any fermionic many-body Hamiltonian on a quantum computer. We develop an algorithm based on appropriate qubit gates that takes a general fermionic Hamiltonian,…
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…
Recent breakthroughs have opened the possibility to intermediate-scale quantum computing with tens to hundreds of qubits, and shown the potential for solving classical challenging problems, such as in chemistry and condensed matter physics.…
We propose random tight-binding models that host macroscopically degenerate zero energy modes and belong to the unitary class. Specifically, we employ the molecular-orbital representation, where a Hamiltonian is constructed by a set of…
Simulation of quantum systems is notoriously challenging for classical computers, while quantum hardware is naturally well-suited for this task. However, the imperfections of contemporary quantum systems poses a considerable challenge in…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…
Hybrid quantum-classical (HQC) algorithms make it possible to use near-term quantum devices supported by classical computational resources by useful control schemes. In this paper, we develop an HQC algorithm using an efficient variational…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
Many promising quantum applications depend on the efficient quantum simulation of an exponentially large sparse Hamiltonian, a task known as sparse Hamiltonian simulation, which is fundamentally important in quantum computation. Although…
The utility of solving the Fermi-Hubbard model has been estimated in the billions of dollars. Digital quantum computers can in principle address this task, but have so far been limited to quasi one-dimensional models. This is because of…
NISQ era devices suffer from a number of challenges like limited qubit connectivity, short coherence times and sizable gate error rates. Thus, quantum algorithms are desired that require shallow circuit depths and low qubit counts to take…
Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum…
The variational quantum eigensolver has been proposed as a low-depth quantum circuit that can be employed to examine strongly correlated systems on today's noisy intermediate-scale quantum computers. We examine details associated with the…
Variational quantum algorithms are promising applications of noisy intermediate-scale quantum (NISQ) computers. These algorithms consist of a number of separate prepare-and-measure experiments that estimate terms in a Hamiltonian. The…
A method for storing quantum information is presented for $3$-level atomic systems interacting dipolarly with a single radiation field. The method involves performing simple local SU(2) rotations on the Hamiltonian. Under equal detuning,…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
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…
We present a new method for state preparation using the Unitary Vibrational Coupled-Cluster (UVCC) technique. Our approach utilizes redundancies in the Hilbert space in the direct mapping of vibrational modes into qubits. By eliminating…