11190

10296

كارشناسي ارشد

ماده چگال

اصفهان:دانشگاه صنعتي اصفهان، دانشكده فيزيك

1394

يازده، 135ص.: مصور

جواد هاشمي فر

مجتبي اعلايي

نفيسه رضايي، اسماعيل عبدالحسيني سارسري

1395/01/30

فيزيك

ID10296

Developing an interface code between FPLO and WANNIER90 for calculating maximally localized wannier functions Mersad Mostaghimi m mostaghimi@ph iut ac ir com January 6 2016 Department of Physics Isfahan University of Technology Isfahan 84156 83111 Iran University Code IUT 77142 Degree M S c Language Farsi supervisor Dr S J Hashemifar hashemifar@cc iut ac ir com Abstract In this project we calculate the maximally localized wannier functions of a carbon chain and silisine by using FPLO and WANNIER90 packages First the Marzari and Vanderbilt algorithm for nding the maximally localized wannier functions and the WANNIER90 code which is based on this algorithm is introduced We also introduce the Full Potential Localized Orbital method implemented in the FPLO package Then the structural and electronic properties of carbon chain and silisine are calculated Next we use the Python script language and the results obtained within FPLO to develop a program for calculating the overlap and initial guess matrix which are required for Wannier90 Finally the maximally localized wannier functions of carbon chain and silisine are calculated in this procedure the hybrid density of state are also computed Keywords wannier FPLO full potential local orbital hybrid density of state wannier90 maximallylocalized wannier

جواد هاشمي فر

مجتبي اعلايي

نفيسه رضايي، اسماعيل عبدالحسيني سارسري