Related papers: The Potential Energy Surface in Molecular Quantum …
In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…
We use an exact solution of the elastic membrane shape equation, representing the curvature, which will serve as a quantum potential in the quantum mechanical two dimensional Schrodinger equation for a (quasi-) particle on the surface of…
The computation and analysis of photoelectron spectra (PES) is a fundamental technique in atomic and molecular physics to study the structural and dynamical properties of a target system, and to gain insight into the process of its…
The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{\,\mathrm{HL}}$, reproduces all four fundamental term values…
Semi-empirical mass formula of the atomic nucleus describe binding energies of the nuclei. In the simple form of this formula, there are five terms related to the properties of the nuclear structure. The coefficients in each terms can be…
Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hilbert space representation or on deep neural networks. They…
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 present a simple, yet general, end-to-end deep neural network representation of the potential energy surface for atomic and molecular systems. This methodology, which we call Deep Potential, is "first-principle" based, in the sense that…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
A possibility of a quantum single electron soliton (QSES) formation in structures with different dimensionality (0, 1, 2, and 3D) and spectrum (parabolic and linear) placed near metal surface is discussed. These solitons originate as…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
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 fission-fragment mass and total kinetic energy (TKE) distributions are evaluated in a quantum mechanical framework using elongation, mass asymmetry, neck degree of freedom as the relevant collective parameters in the Fourier shape…
A very accurate, (HF)$_2$ potential energy surface (PES) is constructed based on \ai\ calculations performed using the MOLPRO package at the CCSD(T) level of theory with an aug-cc-pvQz-F12 basis set at about 161~000 points. a higher…
The concept of single-nucleon shells constitutes a basic pillar of our understanding of nuclear structure. Effective single-particle energies (ESPEs) introduced by French and Baranger represent the most appropriate tool to relate many-body…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
A quantum mechanics representation based on position ($\vec{r}$), linear momentum($\vec{p}$) and energy($E$) eigenvalues is presented here. A set of equations, explicitly independent on wave function, was derived relating these observables.…