Related papers: Dual vibration configuration interaction (DVCI). A…
Solving for molecular excited states remains one of the key challenges of modern quantum chemistry. Traditional methods are constrained by existing computational capabilities, limiting the complexity of the molecules that can be studied or…
We develop the theory of dynamical superradiance -- the collective exchange of energy between an ensemble of initially excited emitters and a single-mode cavity -- for organic materials where electronic states are coupled to vibrational…
We consider the quantum processor based on a chain of trapped ions to propose an architecture wherein the motional degrees of freedom of trapped ions (position and momentum) could be exploited as the computational Hilbert space. We adopt a…
Future gravitational wave observatories can probe dark matter by detecting the dephasing in the waveform of binary black hole mergers induced by dark matter overdensities. Such a detection hinges on the accurate modelling of the dynamical…
A result from Dodd and Gibbs[1] for the second virial coefficient of particles in 1 dimension, subject to delta-function interactions, has been obtained by direct integration of the wave functions. It is shown that this result can be…
The spectral properties of one exciton trapped in a self-assembled multi-layered quantum dot is obtained using a high precision variational numerical method. The exciton Hamiltonian includes the effect of the polarization charges, induced…
This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model…
For the tensor of coherences parametrization of a multiqubit density operator, we provide an explicit formulation of the corresponding unitary dynamics at infinitesimal level. The main advantage of this formalism (clearly reminiscent of the…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We propose a framework for computing the structure and dynamics for second-quantized many-nucleon Hamiltonians on quantum computers. We develop an oracle-based Hamiltonian input model that computes the many-nucleon states and nonzero…
The variational quantum eigensolver is one of the most promising algorithms for near-term quantum computers. It has the potential to solve quantum chemistry problems involving strongly correlated electrons, which are otherwise difficult to…
In this work, we propose a novel variational quantum approach for solving a class of nonlinear optimal control problems. Our approach integrates Dirac's canonical quantization of dynamical systems with the solution of the ground state of…
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive…
Within the HMC algorithm, we discuss how, by using the shadow Hamiltonian and the Poisson brackets, one can achieve a simple factorization in the dependence of the Hamiltonian violations upon either the algorithmic parameters or the…
Quantum computing has been increasingly applied in nuclear physics. In this work, we combine quantum computing with the complex scaling method to address the resonance problem. Due to the non-Hermiticity introduced by complex scaling,…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…