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 | ||||||||
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| 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. | ||||||||
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| 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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