Related papers: The Potential Energy Surface in Molecular Quantum …
Transition state theory was introduced in the 1930s to account for chemical reactions. Central to this theory is the idea of a potential energy surface (PES). It was assumed that such a surface could be constructed using eigensolutions of…
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in Machine Learning (ML) methodologies have led to the…
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtaining accurate potential energy surfaces is limited by the…
The potential energy surface (PES) is crucial for interpreting a variety of chemical reaction processes. However, predicting accurate PESs with high-level electronic structure methods is a challenging task due to the high computational…
A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path.…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, however, depend directly on the accuracy of the underlying…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of potential energy surfaces (PES) and spectroscopic predictions.…
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…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
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…
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…
In order to predict the potential energy surface (PES) from measured structure in equilibrium state, one should typically perform trial-and-error statistical thermodynamic simulation with assumed multibody interactions. Very recently, we…
The potential energy surface (PES) of molecules with respect to their nuclear positions is a primary tool in understanding chemical reactions from first principles. However, obtaining this information is complicated by the fact that…
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,…
Reaction probabilities as a function of total angular momentum and the resulting reaction cross-sections for the collision of open shell S($^1$D) atoms with para-hydrogen have been calculated in the kinetic energy range 0.09--10 meV (1--120…
The interaction potential energy surface (PES) of He-H2 is of great importance for quantum chemistry, as the simplest test case for interactions between a molecule and a closed-shell atom. It is also required for a detailed understanding of…