相关论文: A global potential energy surface and dipole momen…
We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonics. This statement (checked previously for the interactions…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
``$\Delta$-machine learning" refers to a machine learning approach to bring a property such as a potential energy surface (PES) based on low-level (LL) density functional theory (DFT) energies and gradients to close to a coupled cluster…
We have calculated the three-dimensional potential energy surface (PES) for the fission of compound nucleus $^{236}$U using the covariant density functional theory with constraints on the axial quadrupole and octupole deformations…
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…
The idea of a Potential Energy Surface (PES) forms the basis of almost all accounts of the mechanisms of chemical reactions, and much of theoretical molecular spectroscopy. It is assumed that, in principle, the PES can be calculated by…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
Accurate intermolecular potential-energy surfaces (IPESs) for the ground and first excited states of the Sr-H$_2$ and Yb-H$_2$ complexes were calculated. After an extensive methodological study, the CCSD(T) method with the…
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…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…
Potential energy surfaces calculated with self-consistent mean-field methods are a very powerful tool, since their solutions are, in theory, global minima of the non-constrained subspace. However, this minimization leads to an incertitude…
The collision dynamics of $^{17}O_2(^3\Sigma_g^-) +^{17}O_2(^3\Sigma_g^-)$ in the presence of a magnetic field is studied within the close-coupling formalism in the range between 10 nK and 50 mK. A recent global {\em ab initio} potential…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
The potential energy surface (PES) of interlayer interaction of infinite twisted bilayer graphene is calculated for a set of commensurate moir\'e patterns using the registry-dependent Kolmogorov-Crespi empirical potential. The calculated…
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,…
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…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
We investigate the endofullerene system Ne@C$_{70}$, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of electronic structure methods including:…
The construction of the potential energy surface (PES) of even a medium-sized molecule employing correlated theory, such as CCSD(T), is an arduous task due to the high computational cost. In this Letter, we report the possibility of…