Related papers: A global potential energy surface and dipole momen…
We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1{\Sigma}+ electronic…
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studies involving large numbers of PES evaluations, such as the…
A detailed interpretation of the detected emission lines of environments in which propyne (or methyl acetylene, CH$_3$CCH) is observed requires a knowledge of its collisional rate coefficients with the most abundant species in the…
The fundamentals and higher vibrationally excited states for the N$_3^+$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensional potential energy surfaces (PESs) at the CCSD(T)-F12 and…
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…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
Deep brain stimulation (DBS) is a surgical treatment for Parkinson's Disease. Static models based on quasi-static approximation are common approaches for DBS modeling. While this simplification has been validated for bioelectric sources,…
Progress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation. Recently,"$\Delta$-machine learning" has been used to…
A procedure is developed to rigorously decompose experimental loss spectra of medium-energy electrons reflected from solid surfaces into contributions due to surface and volume electronic excitations. This can be achieved by analysis of two…
Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moir\'e systems is finite and might restrict macroscopic…
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) calculations with van der Waals corrections. These calculations…
From large basis set coupled cluster calculations and a minor empirical adjustment, an anharmonic force field for silane has been derived that is consistently of spectroscopic quality ($\pm 1 cm^{-1}$ on vibrational fundamentals) for all…
Collisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical environments. Here, we focus on the NH(X3{\Sigma}-)-Ar van der Waals system. First, we…
Several pool-based active learning algorithms (AL) were employed to model potential energy surfaces (PESs) with a minimum number of electronic structure calculations. Theoretical and empirical results suggest that superior strategies can be…
Exceptional points (EPs) are singularities of energy levels in non-Hermitian systems. In this Letter, we demonstrate the surface of EPs on a magnon polariton platform composed of coupled magnons and microwave photons. Our experiments show…
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…
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…
Photoemission (PES) and inverse-photoemission spectra (IPES) for the sulphur-passivated InP(001) surface are compared with theoretical predictions based on density-functional calculations. As a test case for our methods, we also present a…
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…
Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…