Related papers: Computing excited states of molecules using normal…
We present a rigorous study of vibrational relaxation in p-H2 + p-H2 collisions at cold and ultracold temperatures and identify an efficient mechanism of ro-vibrational energy transfer. If the colliding molecules are in different rotational…
We consider frequency-weighted damping optimization for vibrating systems described by a second-order differential equation. The goal is to determine viscosity values such that eigenvalues are kept away from certain undesirable areas on the…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
A central roadblock in the realization of variational quantum eigensolvers on quantum hardware is the high overhead associated with measurement repetitions, which hampers the computation of complex problems, such as the simulation of mid-…
Highly excited states of quantum many-body systems are central objects in the study of quantum dynamics and thermalization that challenge classical computational methods due to their volume-law entanglement content. In this work, we explore…
We investigated transition strengths from ultracold weakly bound 41K87Rb molecules produced via the photoassociation of laser-cooled atoms. An accurate potential energy curve of the excited state (3)1Sigma+ was constructed by carrying out…
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…
We show that optimal control of the electron dynamics is able to prepare molecular ground states, within chemical accuracy, with evolution times approaching the bounds imposed by quantum mechanics. We propose a specific parameterization of…
A flow decomposition method based on canonical correlation analysis is proposed in this paper to optimally dissect complex flows into mutually orthogonal modes that are ranked by their cross-correlation with an observable. It is…
The variational quantum eigensolver is one of the most promising approaches for performing chemistry simulations using noisy intermediate-scale quantum (NISQ) processors. The efficiency of this algorithm depends crucially on the ability to…
Many turbulent flows undergo drastic and abrupt configuration changes with huge impacts. As a paradigmatic example we study the multistability of jet dynamics in a barotropic beta plane model of atmosphere dynamics. It is considered as the…
Accurately estimating high-order moments of quantum states is an elementary precondition for many crucial tasks in quantum computing, such as entanglement spectroscopy, entropy estimation, spectrum estimation, and predicting non-linear…
Variational-Quantum-Eigensolver (VQE) method has been known as the method of chemical calculation using quantum computers and classical computers. This method also can derive the energy levels of excited states by…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
In this paper we study a perturbative approach to the problem of quantization of measures in the plane. Motivated by the fact that, as the number of points tends to infinity, hexagonal lattices are asymptotically optimal from an energetic…
This article explores the excitation of different vibrational states in a spatially extended dynamical system through theory and experiment. As a prototypical example, we consider a one-dimensional packing of spherical particles (a…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…