Related papers: Neural canonical transformations for vibrational s…
Protonated methane, CH5+, is a highly fluxional molecule with large spatial motions of the hydrogen atoms. The molecule's anharmonic effects and the delocalized wavefunction of the hydrogen atoms significantly affect the excitation spectrum…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semiconductor transformation, complicating theoretical and…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We apply the Anharmonic Oscillator Symmetry Model to the description of vibrational excitations in ${\cal D}_{3h}$ and ${\cal T}_d$ molecules. A systematic procedure can be used to establish the relation between the algebraic and…
We introduce the Anharmonic Oscillator Symmetry Model to describe vibrational excitations in molecular systems exhibiting high degree of symmetry. A systematic procedure is proposed to establish the relation between the algebraic and…
We present a quantum algorithm for calculating the vibronic spectrum of a molecule, a useful but classically hard problem in chemistry. We show several advantages over previous quantum approaches: vibrational anharmonicity is naturally…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
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…
The system of two $Q$-deformed oscillators coupled so that the total Hamiltonian has the su$_Q$(2) symmetry is proved to be equivalent, to lowest order approximation, to a system of two identical Morse oscillators coupled by the…
We study the quantum dynamics of diatomic molecule driven by a circularly polarized resonant electric field. We look for a quantum effect due to classical chaos appearing due to the overlapping of nonlinear resonances associated to the…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
A variational solution to the rovibrational problem in curvilinear vibrational coordinates has been implemented and used to investigate the nuclear motions in several linear triatomic molecules, like HCN, OCS, and HCP. The dependence of the…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant physical quantities such as ground state energies. However,…
The vibrational behavior of molecules serves as a crucial fingerprint of their structure, chemical state, and surrounding environment. Neutron vibrational spectroscopy provides comprehensive measurements of vibrational modes without…