相关论文: Molecular orbitals and strong-field approximation
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
A versatile semiclassical approximation for intense laser-atom processes is presented. This uniform approximation is no more complicated than the frequently-used multi-dimensional saddle-point approximation and far superior, since it…
We apply the weak field approximation limit of the covariant Scalar-Tensor-Vector Gravity (STVG) theory, so-called MOdified gravity (MOG), to the dynamics of clusters of galaxies by using only baryonic matter. The MOG effective…
We probe the gravitational interaction of two black holes in the strong-field regime by computing the scattering angle $\chi$ of hyperbolic-like, close binary-black-hole encounters as a function of the impact parameter. The fully…
Using lattice approximations of Euclidean space, we develop a way to approximate stable processes that are represented by stochastic integrals over Euclidean space. Via a stable version of the Lindeberg-Feller Theorem we show that the…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
Unimodular gravity can be formulated so that transverse diffeomorphisms and Weyl transformations are symmetries of the theory. For this formulation of unimodular gravity, we work out the two-point and three-point $h_{\mu\nu}$ contributions…
In molecular physics, it is often necessary to average over the orientation of molecules when calculating observables, in particular when modelling experiments in the liquid or gas phase. Evaluated in terms of Euler angles, this is closely…
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…
The goal of the present article is to review the major developments that have led to the current understanding of molecule-field interactions and experimental methods for manipulating molecules with electromagnetic fields. Molecule-field…
An analogy between asymmetric rotor molecules and anisotropic cosmology can be used to calculate new centrifugal distortion terms in the effective potential of asymmetric rotor molecules which have no internal 3-fold symmetry. The torsional…
The slow-roll approximation is an analytical approach to study dynamical properties of the inflationary universe. In this article, systematic construction of the slow-roll expansion for effective loop quantum cosmology is presented. The…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction integrals are computed by direct procedures, using previously…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
In the present paper, we study the uncertainties in modeling the collision of complex nuclei (heavy ions) resulting in capture of the nuclei into orbital motion. The effective interaction energy of the nuclei (effective potential) consists…
Ozdogan (Int. J. Quantum Chem., 92 (2003) 419) published formulas for evaluating the multielectron multicenter molecular integrals over Slater-type orbitals (STOs). It is demonstrated that the formulas presented in this work are not…
We compare the steady state velocity distributions from our three-dimensional inelastic hard sphere molecular dynamics simulation for homogeneously heated granular media, with the predictions of a mean field-type Enskog-Boltzmann equation…
Accurate modeling of gravitational interactions is fundamental to the analysis, prediction, and control of space systems. While the Newtonian point-mass approximation suffices for many preliminary studies, real celestial bodies exhibit…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…