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Register a new userEfficient evaluation of the Fourier Transform over products of Slater-type orbitals on different centers
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Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be numerically stable for a wide range of geometrical parameters and momenta. Details of the implementation are presented together with benchmark data for representative integrals. We also discuss the assets and drawbacks of alternative algorithms available and analyze the numerical efficiency of the new scheme.
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Three-center nuclear attraction integrals with Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules are evaluated using one-range addition theorems of STOs obtained from the use of complete orthonormal sets of -exponential type orbitals (-ETOs), where . These integrals are investigated for the determination of the best with respect to the convergence and accuracy of series expansion relations. It is shown that the best values are obtained for . The convergence of three-center nuclear attraction integrals with respect to the indices for is presented. The final results are expressed through the overlap integrals of STOs containing . The hermitian properties of three-center nuclear attraction integrals are also investigated. The algorithm described in this work is valid for the arbitrary values of, and quantum numbers, screening constants and location of orbitals. The convergence and accuracy of series are tested by calculating concrete cases. It should be noted that the theory of three-center nuclear attraction integrals presented in this work is the extension of method described in our previous paper for to the case of (I.I. Guseinov, N. Seckin Gorgun and N. Zaim, Chin. Phys. B 19 (2010) 043101-1-043101-5).
The discrete Fourier transform (DFT) is an important operator which acts on the Hilbert space of complex valued functions on the ring Z/NZ. In the case where N=p is an odd prime number, we exhibit a canonical basis of eigenvectors for the DFT. The transition matrix from the standard basis to the canonical basis defines a novel transform which we call the discrete oscillator transform (DOT for short). Finally, we describe a fast algorithm for computing the discrete oscillator transform in certain cases.
Using one-range addition theorems for noninteger n Slater type orbitals and Coulomb-Yukawa like correlated interaction potentials with noninteger indices obtained by the author with the help of complete orthonormal sets of exponential type orbitals, the series of expansion formulas are established for the potential produced by molecule, and the potential energy of interaction between molecules through the radius vectors of nuclei of molecules, and the linear combination coefficients of molecular orbitals. The formulae obtained are useful especially for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the Hartree-Fock-Roothaan and explicitly correlated methods are employed. The relationships obtained are valid for the arbitrary values of indices and screening constants of orbitals and correlated interaction potentials.
We generalize some known results for limit groups over free groups and residually free groups to limit groups over Droms RAAGs and residually Droms RAAGs, respectively. We show that limit groups over Droms RAAGs are free-by-(torsion-free nilpotent). We prove that if $S$ is a full subdirect product of type $FP_s(mathbb{Q})$ of limit groups over Droms RAAGs with trivial center, then the projection of $S$ to the direct product of any $s$ of the limit groups over Droms RAAGs has finite index. Moreover, we compute the growth of homology groups and the volume gradients for limit groups over Droms RAAGs in any dimension and for finitely presented residually Droms RAAGs of type $FP_m$ in dimensions up to $m$. In particular, this gives the values of the analytic $L^2$-Betti numbers of these groups in the respective dimensions.
Several classes of tempered measures are characterised that are eigenmeasures of the Fourier transform, the latter viewed as a linear operator on (generally unbounded) Radon measures on $RR^d$. In particular, we classify all periodic eigenmeasures on $RR$, which gives an interesting connection with the discrete Fourier transform, as well as all eigenmeasures on $RR$ with uniformly discrete support. An interesting subclass of the latter emerges from the classic cut and project method for aperiodic Meyer sets.
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