相关论文: Extracting molecular potentials from insufficient …
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…
Accurate $EF{}^1\Sigma^+_g-X{}^1\Sigma^+_g$ transition energies in molecular hydrogen were determined for transitions originating from levels with highly-excited vibrational quantum number, $v=11$, in the ground electronic state.…
The challenge of imaging low-density objects in an electron microscope without causing beam damage is significant in modern TEM. This is especially true for life science imaging, where the sample, rather than the instrument, still…
Analytical expressions of the wave functions are derived for a Bohr Hamiltonian with the Manning{Rosen potential in the cases of {\gamma}-unstable nuclei and axially symmetric prolate deformed ones with {\gamma}=0. By exploiting the results…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
Imaging structures at the molecular level is a fast developing interdisciplinary research field that spans across the boundaries of physics and chemistry. High spatial resolution images of molecules can be obtained with photons or ultrafast…
Robust radiative transfer techniques are requisite for efficiently extracting the physical and chemical information from molecular rotational lines.We study several hypotheses that enable robust estimations of the column densities and…
The McMillan-Rowell tunneling inversion program, which extracts the electron-phonon spectral function $\alpha^2F(\Omega)$ and the Coulomb pseudopotential $\mu^*$ from experimental tunneling data, is generalized to include the lowest-order…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
Methodologies for training machine learning potentials (MLPs) to quantum-mechanical simulation data have recently seen tremendous progress. Experimental data has a very different character than simulated data, and most MLP training…
The neutron and proton scattering with either deuteron or stable alpha particle can be modeled as a two particle system. In this paper, using Morse function as reference potential, inverse potentials have been computationally constructed…
We present a novel ground-state energy estimation algorithm that is robust under global depolarizing error channels. Building upon the recently developed Quantum Exponential Least Squares (QCELS) algorithm, our new approach incorporates…
Background: An accurate way to incorporate long range Coulomb interaction alongside short-range nuclear interaction has been a challenge for theoretical physicists. Purpose: In this paper, we propose a methodology based on the reference…
Bound-state spectra of shifted Deng-Fan oscillator potential are studied by means of a generalized pseudospectral method. Very accurate results are obtained for \emph{both low as well as high} states by a non-uniform optimal discretization…
We report methods for correcting the photoluminescence emission and excitation spectra of highly absorbing samples for re-absorption and inner filter effects. We derive the general form of the correction, and investigate various methods for…
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…
Currently, our general approach to retrieving molecular structures from ultrafast gas-phase diffraction heavily relies on complex ab initio electronic or vibrational excited state simulations to make conclusive interpretations. Without such…
Graphical analysis methods are widely used in positron emission tomography quantification because of their simplicity and model independence. But they may, particularly for reversible kinetics, lead to bias in the estimated parameters. The…
Given a linear system in a real or complex domain, linear regression aims to recover the model parameters from a set of observations. Recent studies in compressive sensing have successfully shown that under certain conditions, a linear…
Inverse medium scattering problems arise in many applications, but in practice, the measurement data are often restricted to a limited aperture by physical or experimental constraints. Classical sampling methods, such as MUSIC and the…