相关论文: Algebraic-matrix calculation of vibrational levels…
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
The trigonometric P\"oschl-Teller (PT) potential describes the diatomic molecular vibration. By using the Nikiforov-Uvarov (NU) method, we have obtained the exact analytical s-wave solutions of the radial Schr\"odinger equation (SE) for the…
Accurate vibrational spectra are essential for understanding how molecules behave, yet their computation remains challenging and benchmark data to reliably compare different methods are sparse. Here, we present high-accuracy eigenstate…
We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…
Spectroscopic calculations are carried out, for the description of the shape/phase transition in Pt nuclei in terms of the Interacting Boson Model (IBM) Hamiltonian derived from (constrained) Hartree-Fock-Bogoliubov (HFB) calculations with…
The kinetics and vibrational relaxation of the ${\rm N}(^4S) +{\rm O}_2(X^3\Sigma^-_g) \leftrightarrow {\rm O}(^3P) + {\rm NO}(X^2\Pi)$ reaction is investigated over a wide temperature range based on quasiclassical trajectory simulations on…
Scattering of electromagnetic waves by many small particles of arbitrary shapes is reduced rigorously to solving linear algebraic system of equations bypassing the usual usage of integral equations. The matrix elements of this linear…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
Arbitrary waves incident on a solid embedded nanoparticle are studied. The acoustic vibrational frequencies are shown to correspond to the poles of the scattering cross section in the complex frequency plane. The location of the poles is…
In this work, all the independent elastic coefficients, piezoelectric coefficients, and internal frictions of a single alpha-quartz crystal are determined using our recently proposed partial-electrode electromechanical impedance…
We calculate harmonic frequencies of the three most abundant carbonic acid conformers. For this, different model chemistries are investigated with respect to their benefits and shortcomings. Based on these results we use perturbation theory…
Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion \Delta Self-Consistent…
We present here a Finite Element Method devoted to the simulation of 3D periodic structures of arbitrary geometry. The numerical method based on ARPACK and PARDISO libraries, is discussed with the aim of extracting the eigenmodes of…
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excitations can be seen as exerting frictional forces on…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
We present a more refined version of rational extended thermodynamics of rarefied polyatomic gases in which molecular rotational and vibrational relaxation processes are treated individually. In this case we need a triple hierarchy of the…
Trigonometric Rosen-Morse potential is suggested as the quark-antiquark interaction potential for studying the thermodynamic properties and the masses of heavy and heavy-light mesons. For this purpose, N-radial Schrodinger equation is…
Vibrational spectra of polyatomic molecules are often obtained from a polynomial expansion of the adiabatic potential around a minimum. For several molecules, we show that such an approximation displays an unphysical saddle point of…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…