相关论文: Molecular orbitals and strong-field approximation

Motivated by a paper by B.T. Sutcliffe and R.G. Woolley, we present the main ideas used by mathematicians to show the accuracy of the Born-Oppenheimer approximation for molecules. Based on mathematical works on this approximation for…

We consider a gravitational field in steady state galaxy models of two kinds. Some of them are axisymmetrical and others are triaxial. Equipotentials and potential law are given separately in accordance to Kutuzov and Ossipkov (1980). The…

The gauge problem in the so-called strong-field approximation (SFA) describing atomic or molecular systems exposed to intense laser fields is investigated. Introducing a generalized gauge and partitioning of the Hamiltonian it is…

The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses have been proposed in the literature, a…

An earlier paper [1] presented a gravity theory based on the optics of de Broglie waves rather than curved space-time. While the universe's geometry is flat, it agrees with the standard tests of general relativity. A second paper [2] showed…

This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…

We develop a class of functions Omega_N(x; mu, nu) in N-dimensional space concentrated around a spherical shell of the radius mu and such that, being convoluted with an isotropic Gaussian function, these functions do not change their…

Let V be a finite dimensional vector space over the two element field. We compute orbits for the linear action of groups generated by transvections with respect to a certain class of bilinear forms on V. In particular, we compute orbits…

The coefficient of restitution of colliding viscoelastic spheres is analytically known as a complete series expansion in terms of the impact velocity where all (infinitely many) coefficients are known. While beeing analytically exact, this…

This thesis describes a new approach to conformal field theory. This approach combines the method of coadjoint orbits with resolutions and chiral vertex operators to give a construction of the correlation functions of conformal field…

The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…

The energy of a compact binary system at the fifth post-Newtonian order is explicitly computed in the post-Minkowskian approximation by means of the Effective Field Theory approach. This result allows to determine, for the first time beyond…

Due to its relatively large eccentricity and proximity to the Sun, Mercury's orbital motion provides one of the best solar-system tests of relativistic gravity. We emphasize the number of feasible relativistic gravity tests that can be…

An interfacial regularized Stokeslet scheme is presented to predict the motion of solid bodies (e.g. proteins or gel-phase domains) embedded within flowing lipid bilayer membranes. The approach provides a numerical route to calculate…

Perturbative approaches are methods to efficiently tackle many-body problems, offering both intuitive insights and analysis of correlation effects. However, their application to systems where light and matter are strongly coupled is…

Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…

We introduce a technique for restoring general coordinate invariance into theories where it is explicitly broken. This is the analog for gravity of the Callan-Coleman-Wess-Zumino formalism for gauge theories. We use this to elucidate the…

First and second order corrections for the scattering of different types of particles by a weak gravitational field, treated as an external field, are calculated. These computations indicate a violation of the Equivalence Principle: to…

The post-Newtonian approximation is a method for solving Einstein's field equations for physical systems in which motions are slow compared to the speed of light and where gravitational fields are weak. Yet it has proven to be remarkably…

We present a practical implementation of the perturbation theory derived by Lynden-Bell (2015) for describing, to arbitrary precision, the orbit of a particle in an arbitrary spherically-symmetric potential. Our implementation corrects…