Related papers: The Potential Energy Surface in Molecular Quantum …
Quantum electrodynamics near a boundary is investigated by considering the inertial mass shift of an electron near a dielectric or conducting surface. We show that in all tractable cases the shift can be written in terms of integrals over…
For the $S$ states of two-electron atoms, we introduce an exact and unique factorization of the internal eigenfunction in terms of a marginal amplitude, which depends functionally on the electron-nucleus distances $r_1$ and $r_2$, and a…
By extending the concept of diffusion to the potential energy landscapes (PELs), we introduce the mean-squared energy difference (MSED) as a novel quantity to investigate the intrinsic properties of glass. MSED can provide a clear…
Studies of strong field ionization have historically relied on the strong field approximation, which neglects all spatial dependence in the forces experienced by the electron after ionization. More recently, the small spatial inhomogeneity…
Scattering or tunneling of an electron at a potential barrier is a fundamental quantum effect. Electron-electron interactions often affect the scattering, and understanding of the interaction effect is crucial in detection of various…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
The effective potential $\Phi$ of a classical ion in a weakly correlated quantum plasma in thermodynamic equilibrium at finite temperature is well described by the RPA screened Coulomb potential. Additionally, collision effects can be…
General expression for the thermodynamic potential of the model of semi-infinite jellium is obtained. By using this expression, the surface energy for infinite barrier model is calculated. The behavior of the surface energy and of chemical…
Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl($^2$P) + XCl $\to$ HCl + Cl($^2$P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed using permutation invariant polynomial…
The potential energy landscape, PEL, theory stands as one of the most successful frameworks for understanding supercooled liquids and glassy systems. A central element of this theory is the configurational entropy, Sc, which is…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
The recent application of concepts from condensed-matter physics to photoelectron spectroscopy (PES) of volatile, liquid-phase systems has enabled the measurement of electronic energetics of liquids on an absolute scale. Particularly,…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
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…
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. Increasingly popular are universal pre-trained potentials,…
In the contemporary era of rapid advancements in materials science, the development of new compounds and materials is proceeding at an accelerated pace. The concept of the potential energy landscape (PEL) plays a pivotal role in supporting…
New quantum scattering calculations for rotational deexcitation transitions of CO induced by H collisions using two CO-H potential energy surfaces (PESs) from Shepler et al. (2007) are reported. State-to-state rate coefficients are computed…
Calculation of the rotation-vibration spectrum of H3+, as well as of its deuterated isotopologues, with near-spectroscopic accuracy requires the development of sophisticated theoretical models, methods, and codes. The present paper reviews…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
A coherent state technique is used to generate an Interacting Boson Model (IBM) Hamiltonian energy surface that simulates a mean field energy surface. The method presented here has some significant advantages over previous work.…