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In the case of Tersoff\u2013Brenner potential, two free software packages were used, while for tight-binding potential, an in-house code was developed. Both approaches require an enormous amount of computing effort, so the use of acceleration tools for adequate performance is crucial. We present a detailed study of each computational tool used: efficiency, advantages and disadvantages, and the results of application to the calculation of thermal conductance of structured silicon nanocrystals subjected to a temperature gradient.<\/jats:p>","DOI":"10.1177\/00375497211009611","type":"journal-article","created":{"date-parts":[[2021,4,27]],"date-time":"2021-04-27T05:42:49Z","timestamp":1619502169000},"page":"237-244","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":1,"title":["Assessment, improvement, and comparison of different computational tools used for the simulation of heat transport in nanostructures"],"prefix":"10.1177","volume":"99","author":[{"given":"EA","family":"Bea","sequence":"first","affiliation":[{"name":"Centro At\u00f3mico Constituyentes - CNEA, Argentina"},{"name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"A","family":"Mancardo Viotti","sequence":"additional","affiliation":[{"name":"Instituto de Ciencias, Universidad Nacional de Gral. 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