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SUMMARY:Perturbative second-order optical susceptibility of bulk materials
 : a symmetry-enforced return to non-orthogonal localized basis sets
DTSTART;VALUE=DATE-TIME:20260821T151000Z
DTEND;VALUE=DATE-TIME:20260821T153000Z
DTSTAMP;VALUE=DATE-TIME:20260828T015304Z
UID:indico-contribution-1450@indico.uni.edu.pe
DESCRIPTION:Speakers: Angiolo Miguel Huamán Gutiérrez ()\nThe second-ord
 er optical susceptibility of semiconductors $\\chi_{ijk}^{(2)}$ finds appl
 ication in metrology\, spectroscopy\, telecommunications\, material charac
 terization\, and quantum information. Pioneering calculations of $\\chi_{i
 jk}^{(2)}$ utilized non-orthogonal Gaussian orbitals centered at atoms. Th
 at formulation transitioned into plane-wave-based algorithms as time went 
 by. As of late\, nevertheless\, multiple tools for calculating optical sus
 ceptibilities have recast the problem using Wannier (i.e. localized) orbit
 als\, making a comeback onto frameworks based on localized basis sets. Her
 e\, we present an approach for calculating $\\chi_{ijk}^{(2)}$ reliant on 
 numerical pseudo-atomic orbitals (PAOs) within perturbation theory in the 
 velocity gauge. Its salient feature is a calculation of ‘Slater–Koster
 -like’ two-center integrals of the momentum operator in between PAOs ide
 ntified by symmetry. The approach was successfully tested on paradigmatic 
 cubic silicon carbide (3C-SiC) and gallium arsenide\, for which linear res
 ponses are contributed as well.\n\nhttps://indico.uni.edu.pe/event/184/con
 tributions/1450/
LOCATION:UNI\, Lima Perú Auditorio de la Facultad de Ciencias
URL:https://indico.uni.edu.pe/event/184/contributions/1450/
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