پديد آورنده :
شريعتي، مهسا
عنوان :
مقايسه خوشه‌هاي پايدار و شبه پايدار سيليكون ( Si8-Si20) به روش مونت كارلو كوانتومي
مقطع تحصيلي :
كارشناسي ارشد
محل تحصيل :
اصفهان : دانشگاه صنعتي اصفهان
صفحه شمار :
هشت، 40 ص.: مصور ، جدول، نمودار
استاد راهنما :
مجتبي اعلايي
استاد مشاور :
جواد هاشمي فر
توصيفگر ها :
مونت كارلوي كوانتومي , مونت كارلو پخشي , مونت كارلو وردشي , كوانتوم اسپرسو , نظريه تابعي چگالي
تاريخ ورود اطلاعات :
1398/05/15
تاريخ ويرايش اطلاعات :
1398/05/15
چكيده انگليسي :
Energy comparison of stable and metastable for silicon Noncluster Si8 Si20 by Quantum Monte Carlo Method Mahsa shareati m shareati@ph iut ac ir com July 2 2019 Department of Physics Isfahan University of Technology Isfahan 84156 83111 Iran University Code IUT 77142 Degree M S c Language Farsi supervisor Dr Mojtaba Alaei alaei @cc iut ac ir com Abstract In this project the quantum Monte Carlo method will be used to obtain the structural and electron properties of silicon clusters and the purpose is to compare the energy in each silicon cluster between the first four structures previously obtained by calculating a functional density theory We also use the density functional theory approach using the Quantum Espresso computational software and the quantum Monte Carlo method by the CASINO code for silicon clusters The importance of choosing the wave function in this calculation is significant as we improve the wave functions derived from the QE code using the Monte Carlo method In Monte Carlo we will use the improved wave function to get the base state energy The initial calculations of this project are carried out within the frame work of the density functional theory and using the PWscf computational package In this computational package the single particle equations are obtained using the quasi potential method and expansion of the wave wave functions of the capacitance waveforms in terms of flat waves After solving single particle equations structural and electron properties are determined by computing parameters such as energy and Therefore by comparing the calculation of total energy from the two methods of density function theory and Monte Carlo quantum diffraction we compare the structures together If the difference between the results of Monte Carlo and DFT and DFT is discussed we will investigate the cause of this Keywords Density functional theory CASINO Quantum Monte Carlo variational MonteCarlo Quantum Espresso Diffusion Monte Carlo
استاد راهنما :
مجتبي اعلايي
استاد مشاور :
جواد هاشمي فر
