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A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball

Keith, J. Brandon and Fennick, Jacob R. and Junkermeier, Chad E. and Nelson, Daniel R. and Lewis, James P. (2009) A web-deployed interface for performing ab initio molecular dynamics, optimization, and electronic structure in Fireball. Computer Physics Communications, 180 (3). pp. 418-426. ISSN 0010-4655. https://resolver.caltech.edu/CaltechAUTHORS:20090623-091953656

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Abstract

Fireball is an ab initio technique for fast local orbital simulations of nanotechnological, solid state, and biological systems. We have implemented a convenient interface for new users and software architects in the platform-independent Java language to access Fireball’s unique and powerful capabilities. The graphical user interface can be run directly from a web server or from within a larger framework such as the Computational Science and Engineering Online (CSE-Online) environment or the Distributed Analysis of Neutron Scattering Experiments (DANSE) framework. We demonstrate its use for high-throughput electronic structure calculations and a multi-100 atom quantum molecular dynamics (MD) simulation.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.cpc.2008.10.007DOIUNSPECIFIED
Additional Information:© 2008 Elsevier B.V. Received 15 March 2008. Received in revised form 15 September 2008. Accepted 8 October 2008. Available online 21 October 2008. This work was supported by NSF Grants CHE-036027 and DMR- 0520547 and by a grant from the West Virginia Graduate Student Fellowships in Science, Technology, Engineering and Math to CEJ. PACS: 71.15.-m 71.20.-b 73.22.f.
Funders:
Funding AgencyGrant Number
NSFCHE-036027
NSFDMR-0520547
West Virginia UniversityUNSPECIFIED
Subject Keywords:Fireball; Ab initio tight-binding; GUI
Issue or Number:3
Record Number:CaltechAUTHORS:20090623-091953656
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20090623-091953656
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:14423
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:13 Aug 2009 17:40
Last Modified:03 Oct 2019 00:49

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