Related papers: Quantum-centric computation of molecular excited s…
We present a symmetry-adapted extension of sample-based quantum diagonalization (SQD) that rigorously embeds space-group symmetry into the many-body subspace sampled by quantum hardware. The method is benchmarked on the two-leg ladder…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
Subspace diagonalization techniques based on quantum sampling, such as quantum selected configuration interaction (QSCI) and sample-based quantum diagonalization (SQD), have recently emerged as promising quantum-centric approaches for…
Quantum Monte Carlo methods are first-principle approaches that approximately solve the Schr\"odinger equation stochastically. As compared to traditional quantum chemistry methods, they offer important advantages such as the ability to…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
Determining the spectrum and wave functions of excited states of a system is crucial in quantum physics and chemistry. Low-depth quantum algorithms, such as the Variational Quantum Eigensolver (VQE) and its variants, can be used to…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…
Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
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…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…
Excited state properties play a pivotal role in various chemical and physical phenomena, such as charge separation and light emission. However, the primary focus of most existing quantum algorithms has been the ground state, as seen in…
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…
The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
The variational quantum eigensolver (VQE), a variational algorithm to obtain an approximated ground state of a given Hamiltonian, is an appealing application of near-term quantum computers. The original work [A. Peruzzo et al.; \textit{Nat.…
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…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
Molecular simulations are widely regarded as leading candidates to demonstrate quantum advantage--defined as the point at which quantum methods surpass classical approaches in either accuracy or scale. Yet the qubit counts and error rates…