Multi-scale time-stepping in molecular dynamics

نویسندگان

چکیده

برای دانلود رایگان 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

Strongly stable multi-time stepping method with the option of controlling amplitude decay in responses

Recently, multi-time stepping methods have become very popular among scientist due to their high stability in problems with critical conditions. One important shortcoming of these methods backs to their high amount of uncontrolled amplitude decay. This study proposes a new multi-time stepping method in which the time step is split into two sub-steps. The first sub-step is solved using the well-...

متن کامل

Time-Reversible Multiple Time Scale ab Initio Molecular Dynamics

We have developed previously ab initio molecular dynamics (AIMD) algorithms utilizing local molecular wave functions with atom-centered bases. The expense of such methods led us to explore means to employ multiple time step schemes to reduce costs. Herein we report our second implementation of such a scheme. In particular, our previous multiple time step AIMD method has been improved substantia...

متن کامل

Some multiple-time-scale problems in molecular dynamics.

Many physical problems, particularly in chemical and biological systems, involve processes that occur over widely varying time scales. Such problems have motivated the development of new methods for treating multiple-time-scale problems in molecular dynamics (MD). Methods have been developed for determining the vibrational frequencies and normal modes of large systems in full and reduced confor...

متن کامل

A Recursive Hybrid Time-Stepping Scheme for Intermittent Contact in Multi-Rigid-Body Dynamics

This paper describes a novel method for the modeling of intermittent contact in multi-rigid-body problems. We use a complementarity based time-stepping scheme in Featherstone’s Divide and Conquer framework to efficiently model the unilateral and bilateral constraints in the system. The time-stepping scheme relies on impulse-based equations and does not require explicit collision detection. A se...

متن کامل

A Hybrid Time-Stepping Scheme for Intermittent Contact in Multi-Rigid-Body Dynamics

This paper describes a novel method for the modeling of intermittent contact in multi-rigid-body problems. We use a complementarity based time-stepping scheme in Featherstone’s Divide and Conquer framework to efficiently model the unilateral and bilateral constraints in the system. The time-stepping scheme relies on impulse-based equations and does not require explicit collision detection. A se...

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: EPL (Europhysics Letters)

سال: 2017

ISSN: 0295-5075,1286-4854

DOI: 10.1209/0295-5075/118/20006