Related papers: A global potential energy surface for H$_3^+$
A potential energy curve (PEC) accurate to a fraction of 1 ppm ($1:10^6$) is computed for the $^3\Sigma_\mathrm{u}^+$ state of He$_2$ endowed with relativistic and QED corrections. The nuclear Schr\"odinger equation is solved on this PEC…
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…
The Diep and Johnson (DJ) H$_2$-H$_2$ potential energy surface (PES) obtained from the first principles [P. Diep, K. Johnson, J. Chem. Phys. 113, 3480 (2000); 114, 222 (2000)], has been adjusted through appropriate rotation of the…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
A new analytical potential energy surface (PES) has been constructed for H$_2^+$-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab initio$ energies computed at the multi-reference and full…
The reaction dynamics for the H + HeH$^+$ $\rightarrow$ He + H$_2^+$ reaction in its electronic ground state is investigated using two different representations of the potential energy surface (PES). The first uses a combined kernel and…
Calculations of transition intensities for small molecules like H$_2$O, CO, CO$_2$ based on s high-quality potential energy surface (PES) and dipole moment surface (DMS) can nowadays reach sub-percent accuracy. An extension of this…
In this work we show the advantages of using the Coulomb-hole plus screened-exchange (COHSEX) approach in the calculation of potential energy surfaces. In particular, we demonstrate that, unlike perturbative $GW$ and partial self-consistent…
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,…
The two most recently published potential energy surfaces (PESs) for the HeH$_2$ complex, the so-called MR (Muchnick and Russek) and BMP (Boothroyd, Martin, and Peterson) surfaces, are quantitatively evaluated and compared through the…
The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmented plane-wave method, we investigate the potential energy…
In this work, we present a new fitting of the Na+HF potential energy surface (PES) utilizing a new optmization method based in Genetic Algorithm. Topology studies, such as isoenergetic contours and Minimum Energy Path(MEP), show that the…
The goal of the present work is to obtain accurate potential energy surfaces (PES) for high-dimensional molecular systems with a small number of ${\it ab}$ ${\it initio}$ calculations in a system-agnostic way. We use probabilistic modeling…
A very accurate, (HF)$_2$ potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schr\"{o}dinger equation using…
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
Here we assess two machine-learned potentials, one using the symmetric gradient domain machine learning (sGDML) method and one based on permutationally invariant polynomials (PIPs). These are successors to a PIP potential energy surface…
Quantum-mechanical close-coupling calculations for state-to-state cross sections and thermal rates are reported for H2+H2 collisions. Two recently developed potential energy surfaces (PES) for the H2-H2 system are applied, namely, the…
We present an isotropic ab initio (para-H$_2$)$_4$ four-body interaction potential energy surface (PES). The electronic structure calculations are performed at the correlated coupled-cluster theory level, with single, double, and…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…