相关论文: Algebraic-matrix calculation of vibrational levels…
A Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP's erroneous behavior in the long range part of the interaction potential.…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
One of the main diagnostic tools for measuring electron density profiles and the characteristics of long wavelength turbulent wave structures in fusion plasmas is Beam Emission Spectroscopy (BES). The increasing number of BES systems…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
In this article, we study the free vibration and the mechanical buckling of plates using a three dimensional consistent approach based on the scaled boundary finite element method. The in-plane dimensions of the plate are modeled by…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
In this paper we present the validation of our recently published mathematical model for the dynamics of Cosserat elastic plates. The validation is based on the comparison with the exact solution of the 3-dimensional Cosserat…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
A full set of vibrationally-resolved cross sections for electron impact excitation of NO(X2{\Pi}, v) molecules is calculated from ab initio molecular dynamics, in the framework of the local-complex-potential approach. Electron-vibration…
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…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
We propose and discuss a numerical method to model electromagnetic emission from the oscillating relativistic charged particles and its coherent amplification. The developed technique is well suited for free electron laser simulations, but…
We demonstrate that spinor Bose-Einstein condensates (BEC) can be operated as an analog simulator of the two-dimensional vibron model. This algebraic model for the description of bending and stretching vibrations of molecules, in the case…
We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic…
We discuss a symmetry-adapted algebraic (or vibron) model for molecular spectroscopy. The model is formulated in terms of tensor operators under the molecular point group. In this way, we have identified interactions that are absent in…
While dealing in [1] with the supersymmetry of a tridiagonal Hamiltonian H, we have proved that its partner Hamiltonian H(+) also have a tridiagonal matrix representation in the same basis and that the polynomials associated with the…
A prolate $\gamma$-rigid version of the Bohr-Mottelson Hamiltonian with a quartic anharmonic oscillator potential in $\beta$ collective shape variable is used to describe the spectra for a variety of vibrational-like nuclei. Speculating the…
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…
In this paper we present a closed-form expression of the vibrational partition function for the one-dimensional q-deformed Morse potential energy model. Through this function the related thermodynamic functions are derived and studied in…