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We develop a quantum-classical hybrid algorithm to calculate the analytical second-order derivative of the energy for the orbital-optimized variational quantum eigensolver (OO-VQE), which is a method to calculate eigenenergies of a given…
Accurately describing strongly correlated systems with affordable quantum resources remains a central challenge for quantum chemistry applications on near and intermediate-term quantum computers. The localized active space self-consistent…
We present a Calder\'on preconditioner for the electric field integral equation (EFIE), which does not require a barycentric refinement of the mesh and which yields a Hermitian, positive definite (HPD) system matrix allowing for the usage…
We propose a preconditioned nonlinear conjugate gradient method coupled with a spectral spatial dis-cretization scheme for computing the ground states (GS) of rotating Bose-Einstein condensates (BEC), modeled by the Gross-Pitaevskii…
The Variational Quantum Eigensolver (VQE) is a promising algorithm for future Noisy Intermediate-Scale Quantum (NISQ) devices to simulate chemical systems. In this paper, we consider the classical simulation of the iterative Qubit Coupled…
In this work, we introduce new integral formulations based on the convolution quadrature method for the time-domain modeling of perfectly electrically conducting scatterers that overcome some of the most critical issues of the standard…
Variational approaches, such as variational Monte Carlo (VMC) or the variational quantum eigensolver (VQE), are powerful techniques to tackle the ground-state many-electron problem. Often, the family of variational states is not invariant…
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum…
Quantum variational algorithms (QVAs) are increasingly potent tools for simulating quantum many-body systems on noisy intermediate-scale quantum (NISQ) devices. This work examines the application of the Variational Quantum Eigensolver (VQE)…
A general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with density functional theory (DFT), is…
Understanding complex chemical systems -- such as biomolecules, catalysts, and novel materials -- is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
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…
The contextual subspace variational quantum eigensolver (CS-VQE) is a hybrid quantum-classical algorithm that approximates the ground-state energy of a given qubit Hamiltonian. It achieves this by separating the Hamiltonian into contextual…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
Motivated by the task to design quench protection systems for superconducting magnets in particle accelerators we address a coupled field/circuit simulation based on a magneto-quasistatic field modeling. We investigate how a waveform…
Quantum Phase Estimation (QPE) stands as a pivotal quantum computing subroutine that necessitates an inverse Quantum Fourier Transform (QFT). However, it is imperative to recognize that enhancing the precision of the estimation inevitably…
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 spin systems may offer the first opportunities for beyond-classical quantum computations of scientific interest. While general quantum simulation algorithms likely require error-corrected qubits, there may be applications of…
The Variational Quantum Eigensolver (VQE) is a leading hybrid quantum-classical algorithm for simulating many-body systems in the NISQ era. Its effectiveness, however, depends on the faithful preparation of eigenstates, which becomes…