相关论文: Calculating vibrational spectra of molecules using…

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…

The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation theory. By formulating the energy functional in reduced…

A comprehensive, hyperfine-resolved rotation-vibration line list for the ammonia molecule ($^{14}$NH$_3$) is presented. The line list, which considers hyperfine nuclear quadrupole coupling effects, has been computed using robust, first…

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…

Firstly, a sequential symmetry adaptation procedure is derived for semidirect product groups. Then, this sequential symmetry adaptation procedure is used in the development of new method named Monomer Basis Representation (MBR) for…

We present a practical Newton-based method for computing left eigenvalues of quaternion matrices. It uses only standard real/complex linear-algebra kernels via embeddings and applies to matrices of any size. Extensive tests on literature…

The theory of nonlinear spectroscopy on randomly oriented molecules leads to the problem of averaging molecular quantities over the random rotation. We solve this problem for arbitrary tensor rank by deriving a closed-form expression for…

Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the imaginary time path integral (PI)…

A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for…

Variational approaches for the calculation of vibrational wave functions and energies are a natural route to obtain highly accurate results with controllable errors. However, the unfavorable scaling and the resulting high computational cost…

Intermolecular vibrations are extremely challenging to describe but are the most crucial part for determining entropy and hence free energies, and enable for instance the distinction between different crystal-packing arrangements of the…

We propose new algorithms for singular value decomposition (SVD) of very large-scale matrices based on a low-rank tensor approximation technique called the tensor train (TT) format. The proposed algorithms can compute several dominant…

We present theoretical thermally-averaged rate constants for vibrational and rotational (de-)excitation of the H3+ ion by electron impact. The constants are calculated using the multi-channel quantum-defect approach. The calculation…

Detecting the internal state of polar molecules is a substantial challenge when standard techniques such as resonance-enhanced multi photon ionization (REMPI) or laser-induced fluorescense (LIF) do not work. As this is the case for most…

To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…

We propose a new method for low-rank approximation of Moore-Penrose pseudoinverses (MPPs) of large-scale matrices using tensor networks. The computed pseudoinverses can be useful for solving or preconditioning of large-scale overdetermined…

Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…

The use of variational nuclear motion programs to compute line lists of transition frequencies and intensities is now a standard procedure. The ExoMol project has used this technique to generate line lists for studies of hot bodies such as…

We present a new algorithm for vibrational control in deuterium molecules that is feasible with current experimental technology. A pump mechanism is used to create a coherent superposition of the D2+ vibrations. A short, intense infrared…

We introduce a translational and rotational invariant local representation for vector fields, which can be employed in the construction of machine-learning energy models of solids and molecules. This allows us to describe, on the same…