An Adaptive Multiscale Approach for Electronic Structure Methods

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

Multiscale approach to the electronic structure of doped semiconductor surfaces

Ofer Sinai,1 Oliver T. Hofmann,2 Patrick Rinke,2,3 Matthias Scheffler,2 Georg Heimel,4 and Leeor Kronik1 1Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany 3COMP/Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 A...

متن کامل

An Iridatropylium Cation: Investigation of Electronic Structure

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...

متن کامل

Adaptive multiscale model reduction with Generalized Multiscale Finite Element Methods

In this paper, we discuss a general multiscale model reduction framework based on multiscale finite element methods. We give a brief overview of related multiscale methods. Due to page limitations, the overview focuses on a few related methods and is not intended to be comprehensive. We present a general adaptive multiscale model reduction framework, the Generalized Multiscale Finite Element Me...

متن کامل

A Framework for Adaptive Multiscale Methods for Elliptic Problems

We describe a projection framework for developing adaptive multiscale methods for computing approximate solutions to elliptic boundary value problems. The framework is consistent with homogenization when there is scale separation. We introduce an adaptive form of the finite element algorithms for solving problems with no clear scale separation. We present numerical simulations demonstrating the...

متن کامل

Adaptive Variational Multiscale Methods for Multiphase Flow in Porous Media

We aim in this paper to give a unified presentation to some important approaches in multi-phase flow in porous media within the framework of multiscale methods. Thereafter, we will present a modern outlook indicating future research directions in this field.

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: Multiscale Modeling & Simulation

سال: 2018

ISSN: 1540-3459,1540-3467

DOI: 10.1137/16m1088119