Related papers: Molecular orbitals and strong-field approximation
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
We present a simple one-dimensional model with molecular interactions favouring the formation of clusters with a defined optimal size. Increasing the density, at low temperature, the system goes from a nearly-ideal gas of independent…
In this paper we present the results of a theoretical study of the trajectories of massive particles in the K\"ottler metric in view of the cosmological constant {\Lambda}. For both negative and positive signs of {\Lambda} a classification…
In this paper we investigate a Yukawa gravity modification of the Newtonian gravitational potential in a weak field approximation. For that purpose we derived the corresponding equations of motion and used them to perform two-body…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We present a new method for computing orbits in the perturbed two-body problem: the position and velocity vectors of the propagated object in Cartesian coordinates are replaced by eight orbital elements, i.e., constants of the unperturbed…
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing the e-n cusp in trial wave functions is an important asset in…
Two physically important potentials (Manning-Rosen and P\"oschl-Teller) are considered for the ro-vibrational energy in diatomic molecules. An improved new approximation is invoked for the centrifugal term, which is then used for their…
This paper explores the problem of analytically approximating the orbital state for a subset of orbits in a rotating potential with oblateness and ellipticity perturbations. This is done by isolating approximate differential equations for…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
Two related approaches, one fairly recent [A. Trokhymchuk et al., J. Chem. Phys. 123, 024501 (2005)] and the other one introduced fifteen years ago [S. B. Yuste and A. Santos, Phys. Rev. A 43, 5418 (1991)], for the derivation of analytical…
Large scale structure surveys will likely become the next leading cosmological probe. In our universe, matter perturbations are large on short distances and small at long scales, i.e. strongly coupled in the UV and weakly coupled in the IR.…
The rich information content of measurements in the molecular frame rather than the laboratory frame has motivated the development of several methods for aligning gas phase molecules in space. Even so, for asymmetric tops the problem of…
We focus on two aspects of cyclic orbit codes: invariants under equivalence and quasi-optimality. Regarding the first aspect, we establish a connection between the codewords of a cyclic orbit code and a certain linear set on the projective…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
The frontier orbital sequence of individual dicyanovinyl-substituted oligothiophene molecules is studied by means of scanning tunneling microscopy. On NaCl/Cu(111) the molecules are neutral and the two lowest unoccupied molecular states are…
In terms of the best approximations of functions and generalized moduli of smoothness, direct and inverse approximation theorems are proved for Besicovitch almost periodic functions whose Fourier exponent sequences have a single limit point…