相关论文: A global potential energy surface for H$_3^+$
Many model potential energy surfaces (PESs) have been reported for water; however, none are strictly from "first principles". Here we report such a potential, based on a many-body representation at the CCSD(T) level of theory up to the…
Using data samples of $e^+e^-$ collisions collected with the BESIII detector at eight center-of-mass energy points between 3.49 and 3.67 GeV, corresponding to an integrated luminosity of 670 pb$^{-1}$, we present the upper limits of Born…
This paper presents a combined analysis of the potential of a future electron-positron collider to constrain the Higgs, top and electro-weak (EW) sectors of the Standard Model Effective Field Theory (SMEFT). The leading contributions of…
We present a six-dimensional potential energy surface for the H2-H2 dimer based on ab initio electronic structure calculations. The surface is intended to describe accurately the bound and quasibound states of the dimers H2-H2, D2-D2, and…
The dissociative ionization of $H_2^+$ in linearly polarized, 400 nm laser pulses is simulated by solving a three-particle time-dependent Schr\"odinger equation in full dimensionality. The joint energy spectra (JES) are computed for…
We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local…
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 propose a machine-learning-based (ML-based) method for efficiently predicting atomic diffusivity in crystals, in which the potential energy surface (PES) of a diffusion carrier is partially evaluated by first-principles calculations. To…
We report on accurate variational calculations of the Born-Oppenheimer potential for excited states of the hydrogen molecule with $\Pi$, $\Delta$, and $\Phi$ symmetries. The obtained potential energy curves reach the relative precision of…
The process $e^+e^-\rightarrow p\overline{p}\pi^0$ has been studied by analyzing data collected at $\sqrt{s}=3.773$ GeV, at $\sqrt{s}=3.650$ GeV, and during a $\psi(3770)$ line shape scan with the BESIII detector at the BEPCII collider. The…
The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular…
An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials.…
We investigate a novel stochastic technique for the global optimization of complex potential energy surfaces (PES) that avoids the freezing problem of simulated annealing by allowing the dynamical process to tunnel energetically…
As noticed in Ref.[1], the Ore-Powell's classical calculation of the o-Ps -> 3 gamma decay amplitude does not fulfill Low's theorem requirements for the low energy end of the photon spectrum. We reanalyze the implications of Low's theorem…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
Machine-learned potential energy surfaces (PESs) for molecules with more than 10 atoms are typically forced to use lower-level electronic structure methods such as density functional theory and second-order Moller-Plesset perturbation…
Reflecting the increasing interest in quantum computing, the variational quantum eigensolver (VQE) has attracted much attentions as a possible application of near-term quantum computers. Although the VQE has often been applied to quantum…
The mode specific dissociative chemisorption dynamics of ammonia on the Ru(0001) surface is investigated using a quasi-classical trajectory (QCT) method on a new global potential energy surface (PES) with twelve dimensions. The PES is…
This article deals with the stationary Gross-Pitaevskii non-linear eigenvalue problem in the presence of a rotating magnetic field that is used to model macroscopic quantum effects such as Bose-Einstein condensates (BECs). In this regime,…
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely understood. Simulating HAT is challenging due to the need…