KIM Short Course at USNCCM 11

01-Jul-2011

USNCCM-11 Minneapolis LogoTutorial on atomistic simulations using standardized interatomic potentials

Short Course at USNCCM-11 (http://www.usnccm.org)

Minneapolis, MN

Date: July 24, 2011

Instructors:

Prof. Ellad Tadmor (U. Minnesota)

Prof. Ryan Elliott (U. Minnesota)

Prof. Ronald Miller (Carleton University)

Prof. James Sethna (Cornell University)

Dr. Valeriu Smirichinski (U. Minnesota)

 

Overview: Atomistic or molecular simulations of materials have the potential to play a key role in the development of innovative technology to address many problems the world is currently facing (including climate change, energy generation and distribution, and terrorism). Recent examples, where valuable contributions and greater insight have been obtained, include applications in chemistry and organic chemistry, nanoindentation and tribology, materials processing and properties, and nanotechnology and nanofluidics. To model the large numbers of atoms required for many applications, and to be able to study their dynamics over reasonable time scales, it is generally necessary to develop approximate models of interatomic bonding, referred to as “interatomic models” (potentials or force fields).

Once such a model is at hand, one can theoretically predict almost any mechanical or thermal property or behavior of the element (or elements) it purports to describe. Generally, these models define the forces and energies used for sophisticated simulations using methodologies such as molecular dynamics, Monte Carlo, lattice dynamics free energy methods, multiscale methods, and so on. From such simulations, complex materials properties and phenomena can be extracted, including such things as melting temperatures, solid-liquid interface phenomena, fracture properties, and dislocation nucleation and motion.

This short course will introduce participants to atomistic simulations and to the Knowledgebase of Interatomic Models (KIM). KIM is a current initiative to develop and implement standards for the atomistic simulation of materials.  The effort aims to help bring order to the efforts of the education, research, and industrial communities and to make it easier for new (and existing) scientists to leverage the work of others in this important field. The KIM project has several main objectives:

  1. Development of an online open resource for standardized testing long-term warehousing of interatomic models (potentials and force fields) and data.

  2. Development of an application programming interface (API) standard for atomistic simulations, which will allow any interatomic model to work seamlessly with any atomistic simulation code.

  3. Fostering the development of a quantitative theory of transferability of interatomic models to provide guidance for selecting application-appropriate models based on rigorous criteria, and error bounds on results.

Course Objectives: The course will provide participants with:

  • An introduction and overview of atomistic modeling of materials. This will include a discussion of the capabilities and limitations (both scientific and practical) of interatomic potentials and how the latter are addressed by the KIM project.

  • A detailed understanding of the KIM API, which has been developed to allow computer codes for interatomic potentials and simulation tests to seamlessly communicate (even when they are written in different programming languages).

  • Hands-on experience using the KIM API to connect their personal simulation test or interatomic model to other tests and models already available within the KIM system.

Prerequisites:

  • An interest in computational atomistic modeling.  (Ideally each participant will have their own code for a simulation test or an interatomic model that they would like connected with the KIM system – but this is not required. More information on this will be provided before the course.)

  • Equivalent of an undergraduate degree in one of the science or engineering disciplines.

  • Proficiency in one or more of the following languages: C, C++, FORTRAN 77, FORTRAN 90, Python.

  • Laptop computer with wireless internet capabilities and with the gnu compiler suite (version 4.4.1 or higher) (http://gcc.gnu.org/) installed for use during the second half of the course.

Course Materials:

  • Course notes with the lecture slides and documentation for the KIM API. (Course materials will be made available on-line at https://openkim.org.) 

  • KIM API code. 

  • Paper copies of certain reference materials will be provided.

Tentative Schedule:

Sunday, July 24, 2011

  9:00-10:30 Introduction to atomistic modeling and the KIM project

10:30-12:00 The KIM API: Structure and usage

12:00-13:00 LUNCH

13:00-16:00 Using the KIM API: hands-on practice

Registration information:

http://www.usnccm.org    (EARLY  REGISTRATION DEADLINE: 15-MAY-2011)

 

Questions and Contact information: 

Ellad B. Tadmor: tadmor@aem.umn.edu

or

Ryan S. Elliott: elliott@aem.umn.edu