Crystal structure prediction with WIEN2k

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

From crystal structure to properties of solids with the grid-enabled WIEN2k

WIEN2k, a widely used application in materials science, is taken as a representative example for grid computing. The electronic structure of a given solid can be calculated using the program package WIEN2k on the basis of quantum mechanics using density functional theory (DFT). Once the DFT equations are solved the electronic wave functions and the corresponding energy states are known, from wh...

متن کامل

USPEX - Evolutionary crystal structure prediction

We approach the problem of computational crystal structure prediction, implementing an evolutionary algorithm—USPEX (Universal Structure Predictor: Evolutionary Xtallography). Starting from chemical composition we have tested USPEX on numerous systems (with up to 80 atoms in the unit cell) for which the stable structure is known and have observed a success rate of nearly 100%, simultaneously fi...

متن کامل

Periodic-Graph Approaches in Crystal Structure Prediction

The explosive growth in inorganic and organic materials chemistry has seen a great upsurge in the synthesis of crystalline materials with extended framework structures (zeolites, coordination polymers/coordination networks, metal–organic frameworks (MOFs), supramolecular architectures formed by hydrogen bonds and/or halogen bonds, etc.). There is a concomitant interest in simulating such materi...

متن کامل

Crystal structure prediction via particle-swarm optimization

We have developed a method for crystal structure prediction from “scratch” through particle-swarm optimization PSO algorithm within the evolutionary scheme. PSO technique is different with the genetic algorithm and has apparently avoided the use of evolution operators e.g., crossover and mutation . The approach is based on an efficient global minimization of free-energy surfaces merging total-e...

متن کامل

Crystal structure prediction: are we there yet?

This contribution comments on the advances of the latest Crystal Structure Prediction blind test and the challenges still lying ahead.

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography

سال: 2005

ISSN: 0108-7673

DOI: 10.1107/s0108767305099198