Related papers: Supramolecular approach-based intermolecular inter…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
The development of quantum algorithms to solve quantum chemistry problems has offered a promising new paradigm of performing computer simulations at the scale of atoms and molecules. Although majority of the research so far has focused on…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
The ability of quantum computers to overcome the exponential memory scaling of many-body problems is expected to transform quantum chemistry. Quantum algorithms require accurate representations of electronic states on a quantum device, but…
Emergent quantum computing technologies are widely expected to provide novel approaches in the simulation of quantum chemistry. Despite rapid improvements in the scale and fidelity of quantum computers, high resource requirements make the…
At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical…
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the…
We study the performance of our previously proposed Projective Quantum Eigensolver (PQE) on IBM's quantum hardware in conjunction with error mitigation techniques. For a single qubit model of H$_2$, we find that we are able to obtain…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We present a quantum information-inspired ansatz for the variational quantum eigensolver (VQE) and demonstrate its efficacy in calculating ground-state energies of atomic systems. Instead of adopting a heuristic approach, we start with an…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…
Today's quantum computers are comprised of tens of qubits interacting with each other and the environment in increasingly complex networks. In order to achieve the best possible performance when operating such systems, it is necessary to…
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.…
In this paper, we implement a quantum algorithm -on IBM quantum devices, IBM QASM simulator and PPRC computer cluster -to find the energy values of the ground state and the first excited state of a particle in a finite square-well…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
Quantum Phase Estimation (QPE) stands as a pivotal quantum computing subroutine that necessitates an inverse Quantum Fourier Transform (QFT). However, it is imperative to recognize that enhancing the precision of the estimation inevitably…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…