相关论文: Calculating vibrational spectra of molecules using…

This paper proposes a pipeline to automatically track and measure displacement and vibration of structural specimens during laboratory experiments. The latest Mask Regional Convolutional Neural Network (Mask R-CNN) can locate the targets…

This paper presents low-complexity tensor completion algorithms and their efficient implementation to reconstruct highly oscillatory operators discretized as $n\times n$ matrices. The underlying tensor decomposition is based on the…

We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…

Variational quantum algorithms are emerging as promising candidates for near-term practical applications of quantum information processors, in the field of quantum chemistry. We implement the variational quantum eigensolver algorithm to…

We investigate anharmonically coupled high- and low-frequency excitations in a planar lattice of adsorbed molecules interacting with phonons of a crystal. Dephasing of high-frequency local vibrations by low-frequency resonance modes is…

We consider high-frequency local vibrations anharmonically coupled with low-frequency modes in a planar lattice of adsorbed molecules. The effect of lateral intermolecular interactions on the spectral line shape for local vibrations is…

We develop a formalism to directly evaluate the matrix of force constants within a Quantum Monte Carlo calculation. We utilize the matrix of force constants to accurately relax the positions of atoms in molecules and determine their…

This work considers the problem of estimating the parameters of negative mixture models, i.e. mixture models that possibly involve negative weights. The contributions of this paper are as follows. (i) We show that every rational probability…

We propose a new method for the efficient approximation of a class of highly oscillatory weighted integrals where the oscillatory function depends on the frequency parameter $\omega \geq 0$, typically varying in a large interval. Our…

In the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant relies on tensor decomposition techniques in order to…

We extract the dynamics implicit in an algebraic fitted model Hamiltonian for the deuterium chromophore's vibrational motion in the molecule CDBrClF. The original model has 4 degrees of freedom, three positions and one representing…

The present work purports to identify candidate carriers of the UIBs. This requires a procedure for the computation of the emission spectrum of any given candidate. The procedure used here consists in exciting the carrier into a state of…

Spectral methods have greatly advanced the estimation of latent variable models, generating a sequence of novel and efficient algorithms with strong theoretical guarantees. However, current spectral algorithms are largely restricted to…

In this work, we propose new matrix- and tensor-based methodologies for estimating multivariate intensity functions of inhomogeneous point processes. By viewing multivariate intensity functions as infinite-dimensional matrices or tensors…

A two-parameter deformation of the Lie algebra u$_2$ is used, in conjunction with the rotor system and the oscillator system, to generate a model for rotation-vibration spectroscopy of molecules and nuclei.

Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…

In this paper we discuss two approximate methods previously suggested for modeling hyperfine spectral line emission for molecules whose collisional transitions rates between hyperfine levels are unknown. Hyperfine structure is seen in the…

Consider a "simplicial molecule": $n$ equal point masses placed at the vertices of a regular $(n-1)$-simplex, connected by ${n \choose 2}$ identical springs. We apply the representation theory of the symmetric group $S_n$ to compute its…

Molecular laser cooling and trapping requires addressing all spontaneous decays to excited vibrational states that occur at the $\gtrsim 10^{-4} - 10^{-5}$ level, which is accomplished by driving repumping transitions out of these states.…

We introduce a method for calculating individual elements of matrix functions. Our technique makes use of a novel series expansion for the action of matrix functions on basis vectors that is memory efficient even for very large matrices. We…