Related papers: Computation of molecular excited states on IBM qua…
A method is presented in which the ground-state subspace is projected out of a Hamiltonian representation. As a result of this projection, an effective Hamiltonian is constructed where its ground-state coincides with an excited-state of the…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
The ground and excited state calculations at key geometries, such as the Frank-Condon (FC) and the conical intersection (CI) geometries, are essential for understanding photophysical properties. To compute these geometries on noisy…
Ab initio electronic excited state calculations are necessary for the quantitative study of photochemical reactions, but their accurate computation on classical computers is plagued by prohibitive scaling. The Variational Quantum Deflation…
Non-equilibrium physics including many-body localization (MBL) has attracted increasing attentions, but theoretical approaches of reliably studying non-equilibrium properties remain quite limited. In this Letter, we propose a systematic…
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…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for current and near-term quantum devices. Despite its initial success, there is a lack of understanding involving several of its key aspects. There…
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…
A family of Variational Quantum Eigensolver (VQE) methods is designed to maximize the resource of existing noisy intermediate-scale quantum (NISQ) devices. However, VQE approaches encounter various difficulties in simulating molecules of…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
A quantum computing algorithm is proposed to obtain low-lying excited states in many-body interacting systems. The approximate eigenstates are obtained by using a quantum space diagonalization method in a subspace of states selected from…
We compare the performance of different methodologies for finding the ground state of the molecule BeH2. We implement adaptive, tetris-adaptive variational quantum eigensolver (VQE), and entanglement forging to reduce computational resource…
Solving challenging problems in quantum chemistry is one of the most promising applications of quantum computers. Within the quantum algorithms proposed for problems in excited state quantum chemistry, subspace-based quantum algorithms,…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
Variational Quantum Eigensolver (VQE) provides a lucrative platform to determine molecular energetics in near-term quantum devices. While the VQE is traditionally tailored to determine the ground state wavefunction with the underlying…
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…
Drawing inspiration from the Lyapunov control technique for quantum systems, feedback-based quantum algorithms have been proposed for calculating the ground states of Hamiltonians. In this work, we consider extending these algorithms to…
In this paper, we explore accelerating Hamiltonian ground state energy calculation on NISQ devices. We suggest using search-based methods together with machine learning to accelerate quantum algorithms, exemplified in the Quantum…
Variational quantum eigensolver (VQE) is promising to show quantum advantage on near-term noisy-intermediate-scale quantum (NISQ) computers. One central problem of VQE is the effect of noise, especially the physical noise on realistic…