相关论文: Molecular orbitals and strong-field approximation

Molecular-orbital-based machine learning (MOB-ML) provides a general framework for the prediction of accurate correlation energies at the cost of obtaining molecular orbitals. We demonstrate the importance of preserving physical…

We study the properties of the cold gas component of the interstellar medium of the Herschel Reference Survey, a complete volume-limited (15<D<25 Mpc), K-band-selected sample of galaxies spanning a wide range in morphological type (from E…

Bulk viscosity of a plasma consisting of strongly coupled diatomic ions is computed using molecular dynamics simulations. The simulations are based on the rigid rotor one-component plasma, which is introduced as a model system that adds two…

We investigate the problem of density estimation on the unit circle and the unit sphere from a computational perspective. Our primary goal is to develop new density estimators that are both rate-optimal and computationally efficient for…

In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic…

I address the following issues: All bulk velocity measurements (but one) are consistent with our standard gravitational instability theory. New accurate data and reconstruction methods allow high-resolution dynamical analysis nearby,…

We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect-ratio and packing fraction . We compare the molecular orientational-dependent structure factors…

We combine theory, numerical calculations, and experiments to accurately predict the motion of anisotropic particles in shallow microfluidic channels, in which the particles are strongly confined in the vertical direction. We formulate an…

Intense beams of cold and slow molecules are produced by supersonic expansion out of a rapidly rotating nozzle, as first demonstrated by Gupta and Herschbach. An improved setup is presented that allows to accelerate or decelerate cold…

Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…

Already slightly eccentric orbits, such as those occupied by many old stars in the Galactic disk, are not well approximated by Lindblad's epicycle theory. Here, alternative approximations for flat orbits in axisymmetric stellar systems are…

We describe a method for determining the dispersion of magnetic field vectors about large-scale fields in turbulent molecular clouds. The method is designed to avoid inaccurate estimates of magnetohydrodynamic or turbulent dispersion - and…

Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…

The problem of a compact binary system whose components move on circular orbits is addressed using two different approximation techniques in general relativity. The post-Newtonian (PN) approximation involves an expansion in powers of…

We develop a general formalism of duality rotations for bosonic conformal spin-$s$ gauge fields, with $s\geq 2$, in a conformally flat four-dimensional spacetime. In the $s=1$ case this formalism is equivalent to the theory of…

We investigate the problem of determining the shape of a rotating celestial object - e.g., a comet or an asteroid - under its own gravitational field. More specifically, we consider an object symmetric with respect to one axis - such as a…

Using the molecular strong-field approximation we consider the effects of molecular symmetry on the ionization of molecules by a strong, linearly polarized laser pulse. Electron angular distributions and total ionization yields are…

We develop a gauge-independent perturbation theory for the grand potential of itinerant electrons in two-dimensional tight-binding models in the presence of a perpendicular magnetic field. At first order in the field, we recover the result…

Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…

We construct improved quantum Monte Carlo estimators for the spherically- and system-averaged electron pair density (i.e. the probability density of finding two electrons separated by a relative distance u), also known as the…