Related papers: Molecular orbitals and strong-field approximation
Molecular dynamics refers to the computer simulation of a material at the atomic level. An open problem in numerical analysis is to explain the apparent reliability of molecular dynamics simulations. The difficulty is that individual…
Within the area of applied harmonic analysis, various multiscale systems such as wavelets, ridgelets, curvelets, and shearlets have been introduced and successfully applied. The key property of each of those systems are their (optimal)…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
The rigorous quantum mechanical description of the collective interaction of many molecules with the radiation field is usually considered numerically intractable, and approximation schemes must be employed. Standard spectroscopy usually…
We present a model of a coupled bosonic atom-molecule system, using the recently developed c-field methods as the basis in our formalism. We derive expressions for the s-wave scattering length and binding energy within this formalism, and…
Extremely fast rotating molecules carrying significantly more energy in their rotation than in any other degree of freedom are known as "super rotors". It has been speculated that super rotors may exhibit a number of unique properties.…
The purpose of this paper is twofold. First, we introduce a geometric approach to study the circular orbit of a particle in static and spherically symmetric spacetime based on Jacobi metric. Second, we apply the circular orbit to study the…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
This paper theoretically analyzes the behavior of an atom driven by a strong electro-magnetic field. Moreover, besides traditional quantum mechanics method, we also investigate semiclassical approaches to this problem. We first performed…
The paper presents cross sections for collisions of neutral atoms/molecules with a charged nanoparticle, which is the source of the dipole potential. The accuracy of the orbital limited motion (OLM) approximation is estimated. It is shown…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
Modern machine learning force fields (ML-FF) are able to yield energy and force predictions at the accuracy of high-level $ab~initio$ methods, but at a much lower computational cost. On the other hand, classical molecular mechanics force…
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
In a recent publication (Telhat Ozdogan, Int. J. Quantum Chem., 92 (2003) 419), we presented a unified algorithm for the evaluation of multicenter multielectron integrals over Slater type orbitals with noninteger principal quantum numbers,…
The quasistatic limit of the velocity-gauge strong-field approximation describing the ionization rate of atomic or molecular systems exposed to linear polarized laser fields is derived. It is shown that in the low-frequency limit the…
In recent articles [Mishima et al., Phys. Rev. A, 66, 033401(2002); Chao, Phys. Rev. A, 72, 053414 (2005)] it was proposed to use the residue theorem for the exact calculation of the transition amplitude describing strong-field ionization…
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…
The strong field approximation (SFA) formulated in terms of so-called "quantum orbits" led to much insight into intense-laser driven ionization dynamics. In plain SFA, the emitted electron is treated as a free electron in the laser field…
Motivated by a recent work of Ache and Chang concerning the sharp Sobolev trace inequality and Lebedev-Milin inequalities of order four on the Euclidean unit ball, we derive such inequalities on the Euclidean unit ball for higher order…
We study the notion of molecules in coorbit spaces. The main result states that if an operator, originally defined on an appropriate space of test functions, maps atoms to molecules, then it can be extended to a bounded operator on coorbit…