Title :
Hierarchical approach to nanodesign
Author :
Barkaline, Viatcheslav ; Douhaya, Yana ; Chashynski, Aliaksandr ; Pletezhov, Alexander ; Szepieniec, Tomasz
Author_Institution :
Syst. Dynamics & Mater. Mech. Lab., Belarusian Nat. Tech. Univ., Minsk, Belarus
Abstract :
NWChem package of quantum chemistry and molecular dynamics calculations was examined as a possible grid application in the frameworks of BalticGrid-II FP7 project. Realization of hierarchical approach to simulation of nanosystems on the basis of NWChem is discussed. NWChem installation and benchmark testing results on various architectures are described. Job submission from g-lite environment is discussed. Some preliminary results of carbon nanotubes array properties´ calculations are presented.
Keywords :
carbon nanotubes; chemical engineering computing; grid computing; molecular dynamics method; nanotechnology; quantum chemistry; BalticGrid-II FP7 project; NWChem package; carbon nanotubes array; grid computing; hierarchical approach; molecular dynamics; nanosystems; quantum chemistry; Carbon nanotubes; Chemistry; Computational modeling; Nanobioscience; Nanomaterials; Nanostructured materials; Nanotechnology; Packaging; Quantum computing; Quantum dots; Abinitio quantum chemistry; BalticGrid; Grid computing; Hierarchical Modeling; JDL job; Molecular dynamics; NWChem package; Nanodesign; g-Lite;
Conference_Titel :
Perspective Technologies and Methods in MEMS Design (MEMSTECH), 2010 Proceedings of VIth International Conference on
Conference_Location :
Lviv
Print_ISBN :
978-1-4244-7325-0
Electronic_ISBN :
978-966-2191-11-0
