The short-range and long-range asymptotic behavior of potential functions obtained from the reciprocal power reproducing kernel Hilbert spaceinterpolation procedure [Ho and Rabitz, J. Chem. Phys. 104, 2584 (1996)] is analyzed. In the short-range region, the potential functions are polynomial in form: the method should not be used for extrapolation in this region. General formulae for the short-range and long-range expansion coefficients are presented. Potentials for He-Ar+ are discussed as examples
Kernel based methods including Gaussian process regression (GPR) and generally kernel ridge regressi...
The long-range asymptotic expression for the multipole expansion of the retarded interatomic dispers...
Rapidly convergent expansions for the strength function of an excitation in a many-particle model sp...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
The interpolation methods in the framework of the reproducing kernel Hilbert space (RKHS) formalism ...
Investigating short-range behavior of wave function by comparing projected Hartree-Fock spectra usin...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Can...
We have developed an asymptotically correct basis for the analysis of a class of short-range potenti...
The range-separation parameter in tuned, range-separated exchange–correlation functionals is investi...
Abstract Spherical harmonic expansions of the screened Coulomb interaction kernel involving the comp...
Similarly to the standard effective range expansion that is done near the threshold energy, we obta...
31 pages (texte+figures)We present the multipolar potentials at large intermolecular distances for t...
Finite range effects are shown to be important in the derivation of the π-nucleus optical potential....
There is often insufficient spectroscopic data for a full RKR inversion to yield a potential for wea...
It is usually assumed that interaction potentials, in general, and atom-surface potential, in partic...
Kernel based methods including Gaussian process regression (GPR) and generally kernel ridge regressi...
The long-range asymptotic expression for the multipole expansion of the retarded interatomic dispers...
Rapidly convergent expansions for the strength function of an excitation in a many-particle model sp...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario; N2L 3G1, Can...
The interpolation methods in the framework of the reproducing kernel Hilbert space (RKHS) formalism ...
Investigating short-range behavior of wave function by comparing projected Hartree-Fock spectra usin...
Author Institution: Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Can...
We have developed an asymptotically correct basis for the analysis of a class of short-range potenti...
The range-separation parameter in tuned, range-separated exchange–correlation functionals is investi...
Abstract Spherical harmonic expansions of the screened Coulomb interaction kernel involving the comp...
Similarly to the standard effective range expansion that is done near the threshold energy, we obta...
31 pages (texte+figures)We present the multipolar potentials at large intermolecular distances for t...
Finite range effects are shown to be important in the derivation of the π-nucleus optical potential....
There is often insufficient spectroscopic data for a full RKR inversion to yield a potential for wea...
It is usually assumed that interaction potentials, in general, and atom-surface potential, in partic...
Kernel based methods including Gaussian process regression (GPR) and generally kernel ridge regressi...
The long-range asymptotic expression for the multipole expansion of the retarded interatomic dispers...
Rapidly convergent expansions for the strength function of an excitation in a many-particle model sp...