Related papers: Molecular orbitals and strong-field approximation
We present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself, and unlike previous cusp corrections, this approach is independent of the many-body method used to prepare…
We determine the nucleation rates of hard spheres using brute-force molecular dynamics simulations. We overcome nucleation barriers of up to $28 k_B T$, leading to a rigorous test of nucleation rates obtained from rare-event methods and…
In a recent paper, Zhou, Ponnusamy, and Rasila [Math. Nachr. (2025)] have established that the conformal deformations, with parameter $\epsilon>0$, of a Gromov hyperbolic space via Busemann functions are uniform spaces for sufficiently…
An effective field approximation, similar to the atomic Thomas-Fermi approach, is proposed for studying non-Abelian gauge theories which includes finite-volume effects. As applications of the formalism the equation of state for an SU(2)…
Rigorous quantum scattering calculations on ultracold molecular collisions in external fields present an outstanding computational problem due to strongly anisotropic atom-molecule interactions that depend on the relative orientation of the…
Easy physics-inspired approximations of the total and binding energies for the ${\rm H}$ atom and for the molecular ions $${\rm H}_2^{(+)} ({\rm ppe}), {\rm H}_3^{(2+)} ({\rm pppe}), ({\rm HeH})^{++} (\al {\rm p e}), {\rm He}_2^{(3+)} (\al…
We demonstrate to image asymmetric molecular orbitals via high-order harmonic generation in a one-color inhomogeneous field. Due to the broken inversion symmetry of the inhomogeneous field in space, the returning electrons with energy in a…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
A metric-field approach to gravitation is presented. It is based on an idea of dependency of space-time properties on measuring instruments. Some bimetric equations that realize this idea are considered. They were tested by the binary…
Guided by a spinning particle model with U(N)-extended supergravity on the worldline we derive higher spin equations on complex manifolds. Their minimal formulation is in term of gauge fields which satisfy suitable constraints. The latter…
We explore a class of effective field theory models of cosmic acceleration involving a metric and a single scalar field. These models can be obtained by starting with a set of ultralight pseudo-Nambu-Goldstone bosons whose couplings to…
Considering the class of almost periodic functions in the Stepanov sense we extend and generalize the results of the first author [4]. as well as the results of L. Leindler [3] and P. Chandra [1,2].
We solve the geodesic deviation equations for the orbital motions in the Schwarzschild metric which are close to a circular orbit. It turns out that in this particular case the equations reduce to a linear system, which after…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
Study on ionization process of molecules in an intense infrared laser field is of paramount interest in strong-field physics and constitutes the foundation of imaging of molecular valence orbitals and attosecond science. We show measurement…
Testing modified theories of gravity with direct observations of the parameters of a neutron star is not the optimal way of testing gravitational theories. However, observing electromagnetic signals originating from the close vicinity of…
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine…
We consider circular particle motion under the action of an unspecified force in a static spherically symmetric spacetime. We derive the machinery that allows one to find the force acting on a circular particle and deduce whether its…