Related papers: Electronic Excited States from a Variance-Based Co…
Variational quantum eigensolver (VQE) is an efficient computational method promising chemical accuracy in electronic structure calculations on a universal-gate quantum computer. However, such a simple task as computing the electronic energy…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE…
Starting from a time-dependent Schr\"odinger equation, stationary states of 3D central potentials are obtained. An imaginary-time evolution technique coupled with the minimization of energy expectation value, subject to the orthogonality…
We present an exact ansatz for the eigenstate problem of mixed fermion-boson systems that can be implemented on quantum devices. Based on a generalization of the electronic contracted Schr\"odinger equation (CSE), our approach guides a…
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically and algorithmically. In this work, we extend the K\"ahler…
The quantum equation-of-motion (qEOM) method with singles and doubles has been suggested to study electronically excited states while it fails to predict the excitation energies dominated by double excitations. In this work, we present an…
Quantum computing has emerged as a promising avenue for achieving significant speedup, particularly in large-scale PDE simulations, compared to classical computing. One of the main quantum approaches involves utilizing Hamiltonian…
We calculate the energies of ground and three low lying excited states of confined helium atom centered in an impenetrable spherical box. We perform the calculation by employing variational method with two-parameter variational forms for…
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…
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…
In the realm of statistical physics, the number of states in which a system can be realized with a given energy is a key concept that bridges the microscopic and macroscopic descriptions of physical systems. For quantum systems, many…
Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermionic Hamiltonians, such as quantum phase…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
Quantifying entanglement is an important task by which the resourcefulness of a quantum state can be measured. Here, we develop a quantum algorithm that tests for and quantifies the separability of a general bipartite state by using the…
We report the first study using active-orbital-based and adaptive CC($P$;$Q$) approaches to describe excited electronic states. These CC($P$;$Q$) methodologies are applied, alongside their completely renormalized (CR) coupled-cluster (CC)…
Quantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
The variational quantum eigensolver (VQE) is currently the flagship algorithm for solving electronic structure problems on near-term quantum computers. This hybrid quantum/classical algorithm involves implementing a sequence of…
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…