Related papers: Computation of molecular excited states on IBM qua…
Current noise levels in physical realizations of qubits and quantum operations limit the applicability of conventional methods to characterize entanglement. In this adverse scenario, we follow a quantum variational approach to estimate the…
The Variational Quantum Eigensolver (VQE) is one of the most promising and widely used algorithms for exploiting the capabilities of current Noisy Intermediate-Scale Quantum (NISQ) devices. However, VQE algorithms suffer from a plethora of…
Dynamical Mean Field Theory (DMFT) is one of the powerful computational approaches to study electron correlation effects in solid-state materials and molecules. Its practical applicability is, however, limited by the quantity of numerical…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…
To understand the properties and interactions of materials, and determining the ground state energies is one of the important challenges in quantum chemistry, materials science, and quantum mechanics, where quantum computing can play an…
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…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of $d$ and $f$ electron materials…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
The accurate computation of ground and excited states of many-fermion quantum systems is one of the most consequential, contemporary challenges in the physical and computational sciences whose solution stands to benefit significantly from…
We present a variational Monte Carlo algorithm for estimating the lowest excited states of a quantum system which is a natural generalization of the estimation of ground states. The method has no free parameters and requires no explicit…
Accurate determination of ground-state energies for molecules remains a challenge in quantum chemistry and a cornerstone for progress in fields such as drug discovery and materials design. The Variational Quantum Eigensolver (VQE)…
We propose a natural application of Quantum Linear Systems Problem (QLSP) solvers such as the HHL algorithm to efficiently prepare highly excited interior eigenstates of physical Hamiltonians in a variational and targeted manner. This is…
Quantum simulation of quantum chemistry is one of the most compelling applications of quantum computing. It is of particular importance in areas ranging from materials science, biochemistry and condensed matter physics. Here, we propose a…
Preparing the Gibbs state of an interacting quantum many-body system on noisy intermediate-scale quantum (NISQ) devices is a crucial task for exploring the thermodynamic properties in the quantum regime. It encompasses understanding…
This work explores the application of the concurrent variational quantum eigensolver (cVQE) for computing excited states of the Schwinger model. By designing suitable ansatz circuits utilizing universal SO(4) or SO(8) qubit gates, we…
The development of quantum algorithms and their application to quantum chemistry has introduced new opportunities for solving complex molecular problems that are computationally infeasible for classical methods. In quantum chemistry, the…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Extracting eigenvalues and eigenvectors of exponentially large matrices will be an important application of near-term quantum computers. The Variational Quantum Eigensolver (VQE) treats the case when the matrix is a Hamiltonian. Here, we…
Variational algorithms for strongly correlated chemical and materials systems are one of the most promising applications of near-term quantum computers. We present an extension to the variational quantum eigensolver that approximates the…