Related papers: Perspective: Accurate ro-vibrational calculations …
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…
Accurate experimental values for the vibrational ground tone or fundamental vibrational energy splitting of H$_2$, HD, and D$_2$ are presented. Absolute accuracies of $2\times10^{-4}$ cm$^{-1}$ are obtained from Doppler-free laser…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
Variational Quantum Algorithms are among the most promising systems to implement quantum computing under the Noisy-Intermediate Scale Quantum (NISQ) technology. In variational quantum algorithm, wavefunction represented by a parametrized…
Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to…
Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the…
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routine calculations on systems for which some insights have…
The study and prediction of chemical reactivity is one of the most important application areas of molecular quantum chemistry. Large-scale, fully error-tolerant quantum computers could provide exact or near-exact solutions to the underlying…
A quantum electrodynamics (QED) correction surface for the simplest polyatomic and polyelectronic system H$_3^+$ is computed using an approximate procedure. This surface is used to calculate the shifts to vibration-rotation energy levels…
Electric-dipole forbidden spectroscopic transitions in atoms form the basis of many advanced implementations of quantum computers, atomic clocks and quantum sensors. Coherently addressing such transitions in molecules which are among the…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Measuring expectation values of observables is an essential ingredient in variational quantum algorithms. A practical obstacle is the necessity of a large number of measurements for statistical convergence to meet requirements of precision,…
Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and…
High energy scattering experiments involving nuclei are typically analyzed in terms of light front variables. The desire to provide realistic, relativistic wave functions expressed in terms of these variables led me to try to use light…
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…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
This work presents a comprehensive overview of variational quantum computing and their key role in advancing quantum simulation. This work explores the simulation of quantum systems and sets itself apart from approaches centered on…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles…
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…