相关论文: Calculating vibrational spectra of molecules using…
Tensor train (TT) decomposition is a powerful representation for high-order tensors, which has been successfully applied to various machine learning tasks in recent years. However, since the tensor product is not commutative, permutation of…
A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR…
We present an algorithm for computing a spectral decomposition of an interval matrix as an enclosure of spectral decompositions of particular realizations of interval matrices. The algorithm relies on tight outer estimations of eigenvalues…
Transmission electron microscopy and spectroscopy currently enable the acquisition of spatially resolved spectral information from a specimen by focusing electron beams down to a sub-Angstrom spot and then analyzing the energy of the…
A general algorithm for computing the quadrupole-hyperfine effects in the rovibrational spectra of polyatomic molecules is presented for the case of ammonia (NH$_3$). The method extends the general variational approach TROVE by adding the…
Within the framework of the study of radiative corrections to the polarization observed in elastic $ed$-scattering in leptonic variables have been calculated the Born values of vector AB^L, AB^T and tensor AB^LL, AB^TT, AB^LT asymmetries.…
A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…
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…
Molecular ions can be held in a chain of laser-cooled atomic ions by sympathetic cooling. This system is ideal for performing high-precision molecular spectroscopy with applications in astrochemistry and fundamental physics. Here we show…
The purpose of this work is to calculate the vibrational modes of an elastically anisotropic sphere embedded in an isotropic matrix. This has important application to understanding the spectra of low-frequency Raman scattering from…
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
Spectroscopy is a powerful tool for studying molecules and is commonly performed on large thermal molecular ensembles that are perturbed by motional shifts and interactions with the environment and one another, resulting in convoluted…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in…
Computing low-rank approximations of kernel matrices is an important problem with many applications in scientific computing and data science. We propose methods to efficiently approximate and store low-rank approximations to kernel matrices…
The term values of all rotational levels of the $^4$He${_2}^+\,X^+\,^2\Sigma_u^+\,(\nu^+=0)$ ground vibronic state with rotational quantum number $N^+\le 19$ have been determined with an accuracy of 8 x 10$^{-4}$ cm$^{-1}$ ($\sim{25}$ MHz)…
Based on a recent experimental finding which may suggest the existence of a tri-nuclear molecular structure before the cold ternary fragmentation of $^{252}$Cf takes place, we solved the eigenvalue problem of a certain class of vibrations…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational…