We calculate complete basis set (CBS) limit-extrapolated ionization potentials (IPs) and electron affinities (EA) with Slater-type sets for the molecules in GW100 database. To this end, we present two new orbital (STO) of triple-(TZ) quadruple-ζ (QZ) quality, whose polarization is adequate correlated-electron methods which contain extra diffuse functions to be able correctly EAs a positive lowe...

A new algorithm is presented for the sparse representation and evaluation of Slater determinants in the quantum Monte Carlo (QMC) method. The approach, combined with the use of localized orbitals in a Slater-type orbital basis set, significantly extends the size molecule that can be treated with the QMC method. Application of the algorithm to systems containing up to 390 electrons confirms that...

In this Review we show several mathematical techniques that can be used in molecular calculations using Slater orbitals, like the transformation of the Hamiltonian, derivatives of spherical harmonics with respect to the angles, and angular transformations. We treat several kinds of integrals in detail: the exchange, Coulomb and hybrid repulsion and exchange correlated integrals, and the three-c...

In this paper, the homotopy analysis transform method is used to solve the time-fractional SharmaTasso-Olever (STO) equation. This method yields an approximate analytical solution of a rapidly convergent power series with easily computable terms and produces a good approximate solution on enlarged intervals for solving the time-fractional STO equation.

Let’s model the LAO/STO system as two dielectrics films of infinite extent in the xy plane and finite slabs in the z direction. The dielectric constant of LAO will be 1 and that of STO will be 2. The thicknesses will be d1 and d2. The z axis runs orthogonal to these films: z = 0 will be the LAO surface, z > 0 will be the vacuum above the LAO film, z = −d1 will be the LAO/STO interface, and z = ...

The quality of a spoken term detection (STD) system critically depends on the choice of a “thresholding” function, which is used to determine whether to output a candidate detection or not based on its score. In the context of the IARPA Babel program and the NIST OpenKWS evaluation series, the penalty for missing an occurrence depends on the frequency of the keyword, so it is desirable either t...

The exp((-?(?))-expansion method is used as the first time to investigate the wave solution of a nonlinear the space-time nonlinear fractional PKP equation, the space-time nonlinear fractional SRLW equation, the space-time nonlinear fractional STO equation and the space-time nonlinear fractional KPP equation. The proposed method also can be used for many other nonlinear evolution equations.

High T, superconducting YBazCusO, (YBCO) thin films have been prepared on (305) SrTiOs (STO) substrates. X-ray diffraction analysis and Rutherford backscattering experiments reveal that the c-axis of the layers is directed along the [OOl] ST0 axis. Bragg reflection measurements from YBCO lattice planes with high h, k, and I indices confirm that the film growth is epitaxial and almost single dom...