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Browsing College of Sciences and Mathematics by Author "Flores-Moreno, Roberto"
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Assessment of transition operator reference states in electron propagator calculations
Flores-Moreno, Roberto; Zakrzewski, V. G.; Ortiz, J.V. (2021-01-26)
The transition operator method combined with second-order, self-energy corrections to the electron
propagator TOEP2 may be used to calculate valence and core-electron binding energies. This
method is tested on a set of ...
Efficient evaluation of analytic Fukui functions
Flores-Moreno, Roberto; Melin, Junia; Ortiz, J.V.; Merino, Gabriel (2021-01-26)
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations
are derived and numerical results are used to validate the method on medium size set of molecules.
In addition to the ...
A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
Diaz-Tinoco, Manuel; Romero, Jonathan; Ortiz, J. V.; Reyes, Andres; Flores-Moreno, Roberto; Ortiz, Joseph V. (2020-01-16)
We have recently extended the electron propagator theory to the treatment of any type of particle
using an Any-Particle Molecular Orbital (APMO) wavefunction as reference state. This approach,
called APMO/PT, has been ...
Integral approximations in ab initio, electron propagator calculations
Flores-Moreno, Roberto; Ortiz, J.V. (2021-01-26)
Treatments of interelectronic repulsion that avoid four-center integrals have been incorporated in ab
initio, electron-propagator calculations with diagonal self-energy matrices. Whereas the formal
scaling of arithmetic ...
Quasiparticle virtual orbitals in electron propagator calculations
Flores-Moreno, Roberto; Ortiz, J.V. (2021-01-26)
The computational limits of accurate electron propagator methods for the calculation of electron
binding energies of large molecules are usually determined by the rank of the virtual orbital space.
Electron density ...