Electronic-structure methods for materials design

Numerical Methods for Electronic Structure Calculations of Materials

The goal of this article is to give an overview of numerical problems encountered when determining the electronic structure of materials and the rich variety of techniques used to solve these problems. The paper is intended for a diverse scientific computing audience. For this reason, we assume the reader does not have an extensive background in the related physics. Our overview focuses on the ...

Combined electronic structure and evolutionary search approach to materials design.

We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A numbe...

simulation and design of electronic processing circuit for restaurants e-procurement system

the poor orientation of the restaurants toward the information technology has yet many unsolved issues in regards to the customers. one of these problems which lead the appeal list of later, and have a negative impact on the prestige of the restaurant is the case when the later does not respond on time to the customers’ needs, and which causes their dissatisfaction. this issue is really sensiti...

Electronic Structure of Crystalline Materials

islanding detection methods for microgrids

امروزه استفاده از منابع انرژی پراکنده کاربرد وسیعی یافته است . اگر چه این منابع بسیاری از مشکلات شبکه را حل می کنند اما زیاد شدن آنها مسائل فراوانی برای سیستم قدرت به همراه دارد . استفاده از میکروشبکه راه حلی است که علاوه بر استفاده از مزایای منابع انرژی پراکنده برخی از مشکلات ایجاد شده توسط آنها را نیز منتفی می کند . همچنین میکروشبکه ها کیفیت برق و قابلیت اطمینان تامین انرژی مشترکان را افزایش ...