相关论文: A global potential energy surface for H$_3^+$

On the basis of the zero-temperature grand canonical ensemble generalization of the energy E[N,N_s,v,B] for fractional particle N and spin N_s numbers, the energy surface over the (N,N_s) plane is displayed and analyzed in the case of…

Five physics mechanisms of interaction leading to the binding of the ${\rm H}_3^+$ molecular ion are identified. They are realized in a form of variational trial functions and their respective total energies are calculated. Each of them…

Accurate line lists for three molecules, BeH, MgH and CaH, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 2000K). A combination of…

We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…

Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…

We present precision measurements with MHz uncertainty of the energy gap between asymptotic and well bound levels in the electronic ground state X $^1\Sigma_{\mathrm{g}}^+$ of the $^{39}$K$_2$ molecule. The molecules are prepared in a…

An efficient and trajectory-free active learning method is proposed to automatically sample data points for constructing globally accurate reactive potential energy surfaces (PESs) using neural networks (NNs). Although NNs do not provide…

The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…

We report new elastic and inelastic cross sections for O($^3P$)+CO$_2$ scattering at collision energies from 0.03 to 5 eV, of major importance to O escape from Mars, Venus, and CO$_2$-rich atmospheres. The cross sections were calculated…

We summarize and discuss some of the available experimental and theoretical data important for understanding the role played by subsurface sites in dissociative chemisorption calculations for the H$_2$/Pd(111) system. Then we use a…

We present an update of the Standard Model fit to electroweak precision data. We include newest experimental results on the top quark mass, the W mass and width, and the Higgs boson mass bounds from LEP, Tevatron and the LHC. We also…

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…

The differential and total cross sections for the d+p->3He+eta reaction have been measured at COSY-ANKE at excess energies of 19.5, 39.4, and 59.4 MeV over the full angular range. The results are in line with trends apparent from the…

Engineering the transport of radiation and its interaction with matter using non-Hermiticity, particularly through spectral degeneracies known as exceptional points(EPs), is an emerging field that has both fundamental and practical…

We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which…

Following the first principles the elements of the analytic theory of potential curves for diatomic molecules (diatomics) are presented. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole…

The interpolation of high-dimensional potential energy surfaces (PESs) is commonly done with physically-inspired deep-neural network models. In this work, we illustrate that Gaussian Processes (GPs) are also capable of interpolating…

High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for the validity of a PES are comparisons with judiciously chosen…

The dissociative ionization of $H_2^+$ in a linearly polarized, 400 nm laser pulse is simulated by solving a three-particle time-dependent Schr\"odinger equation in full dimensionality without using any data from quantum chemistry…

This paper presents an a priori error analysis of the hp-version of the boundary element method for the electric field integral equation on a piecewise plane (open or closed) Lipschitz surface. We use H(div)-conforming discretisations with…