Related papers: A qubit-ADAPT Implementation for H$_2$ Molecules u…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
Quantum algorithms are getting extremely popular due to their potential to significantly outperform classical algorithms. Yet, applying quantum algorithms to optimization problems meets challenges related to the efficiency of quantum…
The Variational Quantum Eigensolver (VQE) is a key algorithm for near-term quantum computers, yet its performance is often limited by the classical optimization of circuit parameters. We propose using the velocity Verlet algorithm, inspired…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
Approximating ground and a fixed number of excited state energies, or equivalently low order Hamiltonian eigenvalues, is an important but computationally hard problem. Typically, the cost of classical deterministic algorithms grows…
The hardware requirements of useful quantum algorithms remain unmet by the quantum computers available today. Because it was designed to soften these requirements, the Variational Quantum Eigensolver (VQE) has gained popularity as a…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
Many problems of industrial interest are NP-complete, and quickly exhaust resources of computational devices with increasing input sizes. Quantum annealers (QA) are physical devices that aim at this class of problems by exploiting quantum…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
We introduce the Adaptive Derivative-Assembled Pseudo-Trotter ansatz Variational Majorana Propagation Eigensolver (ADAPT-VMPE), a quantum-inspired classical algorithm that exploits Majorana Propagation (MP) to produce circuits for…
Accurately predicting response properties of molecules such as the dynamic polarizability and hyperpolarizability using quantum mechanics has been a long-standing challenge with widespread applications in material and drug design. Classical…
The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally infeasible for classical methods. In quantum chemistry, the…
One promising application of near-term quantum devices is to prepare trial wavefunctions using short circuits for solving different problems via variational algorithms. For this purpose, we introduce a new circuit design that combines…
The vacuum of the lattice Schwinger model is prepared on up to 100 qubits of IBM's Eagle-processor quantum computers. A new algorithm to prepare the ground state of a gapped translationally-invariant system on a quantum computer is…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Theoretical descriptions of excited states of molecular systems in high-energy regimes are crucial for supporting and driving many experimental efforts at light source facilities. However, capturing their complicated correlation effects…
Variational quantum algorithms constitute one of the most widespread methods for using current noisy quantum computers. However, it is unknown if these heuristic algorithms provide any quantum-computational speedup, although we cannot…