An efficient implementation of a QM–MM method in SIESTA
نویسندگان
چکیده
منابع مشابه
An efficient implementation of a QM-MM method in SIESTA
We present the major features of a new implementation of a QM-MM method that uses the DFT code Siesta to treat the quantum mechanical subsystem and the AMBER force field to deal with the classical part. The computation of the electrostatic interaction has been completely revamped to treat periodic boundary conditions exactly, using a real-space grid that encompasses the whole system. Additional...
متن کاملdevelopment and implementation of an optimized control strategy for induction machine in an electric vehicle
in the area of automotive engineering there is a tendency to more electrification of power train. in this work control of an induction machine for the application of electric vehicle is investigated. through the changing operating point of the machine, adapting the rotor magnetization current seems to be useful to increase the machines efficiency. in the literature there are many approaches wh...
15 صفحه اولAn Efficient Method for Implementation of Convolution
This paper presents an on the spot methodology of reducing convolution processing time using hardware computing and implementations of discrete linear convolution of two finite length sequences (NXN). This implementation method is realized by simplifying the convolution building blocks. The purpose of this analysis is to prove the feasibility of an FPGA that performs a convolution on an acquire...
متن کاملAn Efficient Implementation of Phase Field Method with Explicit Time Integration
The phase field method integrates the Griffith theory and damage mechanics approach to predict crack initiation, propagation, and branching within one framework. No crack tracking topology is needed, and complex crack shapes can be captures without user intervention. In this paper, a detailed description of how the phase field method is implemented with explicit dynamics into LS-DYNA is provide...
متن کاملa paradigm shift away from method-wise teaching to strategy-wise teaching: an investigation of reconstructive strategy versus communicative strategy
چکیده: هدف اصلی این مطالعه ی توصیفی تحقیقی در حقیقت تلاشی پساروش-گرا به منظور رسیدن به نتیجه ای منطقی در انتخاب مناسبترین راهکار آموزشی بر گرفته از چارچوب راهبردی مطرح شده توسط والدمر مارتن بوده که به بهترین شکل سازگار و مناسب با سامانه ی آموزشی ایران باشد. از این رو، دو راهکار آموزشی، راهکار ارتباطی و راهکار بازساختی، برای تحقیق و بررسی انتخاب شدند. صریحاً اینکه، در راستای هدف اصلی این پژوهش، ر...
15 صفحه اولذخیره 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: Theoretical Chemistry Accounts
سال: 2010
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-010-0816-5