ENG 
ESP Session S13 - Harmonic Analysis, Fractal Geometry, and Applications
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Characterization of Simple Solids using the G-Particle-Hole Equation and the Fourier Transform in Finite Atomic Systems
Gustavo Ernesto Massaccesi
Universidad de Buenos Aires, Argentina - This email address is being protected from spambots. You need JavaScript enabled to view it.
The natural space to analyze the electron distribution in a linear crystal is generated by the functions corresponding to the lowest energy orbitals associated with the atoms of the system. The periodic repetition of the atoms makes this a Shift Invariant Space. A similar structure is associated with one-dimensional cyclic crystals in which the translational symmetry is analogous to rotations.
Previous works have described treatments which combine the G-particle-hole Hypervirial equation and the method of Equations of Motion. In this work we formulate a symmetry-adapted version of the combined algorithm for Abelian groups, in particular the $C_N$ one. The introduction of the point group symmetry within this hybrid framework provides a remarkable computational improvement. The results obtained in selected sets of small-to-medium-sized cyclic one-dimensional chains, used as prototype to describe solid models, reveal a significant computational saving in both floating-point operations and memory storage.
Joint work with Gustavo E. Massaccesi (Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires; Argentina), Juan J. Torres‑Vega (Centro de Investigaciones Tecnológicas, Biomédicas y Medioambientales; Peru), Elías Ríos (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina), Alberto Camjayi (Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires; Argentina / Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina), Alicia Torre (Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco; Spain), Luis Lain (Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco; Spain), Ofelia B. Oña (Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina), William Tiznado (Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello; Chile) and Diego R. Alcoba (Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires; Argentina / Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina).