Related papers: Molecular Ground State Simulation by Subspace Rest…
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. For large molecules and extended materials, it becomes…
Quantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a hybrid…
Near-term quantum computers provide a promising platform for finding ground states of quantum systems, which is an essential task in physics, chemistry, and materials science. Near-term approaches, however, are constrained by the effects of…
We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the energies of S$_1$ and T$_1$ excited states…
We present a suite of "holographic" quantum algorithms for efficient ground-state preparation and dynamical evolution of correlated spin-systems, which require far-fewer qubits than the number of spins being simulated. The algorithms…
The Roothaan and Pople-Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…
Efficient encoding of classical information plays a fundamental role in numerous practical quantum algorithms. However, the preparation of an arbitrary amplitude-encoded state has been proven to be time-consuming, and its deployment on…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
Quantum state tomography (QST) scales exponentially in both measurement and computational cost, making full reconstruction impractical for multi-qubit systems. Existing approaches attempt to reduce this complexity, but do not explicitly…
Quantum subspace methods (QSMs) are a class of quantum computing algorithms where the time-independent Schrodinger equation for a quantum system is projected onto a subspace of the underlying Hilbert space. This projection transforms the…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
Realizing practical quantum computing requires overcoming a number of computation errors and the limitation of device size, which have intensively been tackled by quantum error mitigation (QEM) these days. As a unified approach of…
We implement the Multi-Reference Unitary Coupled Cluster Singles and Doubles (MR-UCCSD) model with a quantum circuit that conserves the particle number to study the ground state energies of LiH, BeH$_2$, and H$_6$. This approach simplifies…
Quantum ground-state problems are computationally hard problems; for general many-body Hamiltonians, there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating…
Matrix Product States (MPS) and Operators (MPO) have been proven to be a powerful tool to study quantum many-body systems but are restricted to moderately entangled states as the number of parameters scales exponentially with the…
A new method is proposed for determining the ground state wave function of a quantum many-body system on a quantum computer, without requiring an initial trial wave function that has good overlap with the true ground state. The technique of…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
Models of interacting many-body quantum systems that may realize new exotic phases of matter, notably quantum spin liquids, are challenging to study using even state-of-the-art classical methods such as tensor network simulations. Quantum…
Ground-state properties are central to our understanding of quantum many-body systems. At first glance, it seems natural and essential to obtain the ground state before analyzing its properties; however, its exponentially large Hilbert…