Large-scale quantum-mechanical simulations of nanoscale devices and new materials

J. Bernholc, M. Buongiorno Nardelli, W. Lu, S. Nakhmanson, V. Meunier

Research output: Chapter in Book/Report/Conference proceedingConference contribution


Recent advances in theoretical methods and high performance computing allow for reliable first-principles investigations of nanoscale devices and complex materials. Using large scale O(N) real-space-based ab initio calculations, we carried out a theoretical study of carbon nanotube-cluster composites as prototype systems for molecular sensing at the nanoscale. Dramatic changes in the electrical conductance of the composite are predicted when gas molecules are adsorbed onto the metal clusters. The observed sensitivity and selectivity might suggest new avenues for the design and production of nanotube-based molecular sensors. The second part of this article focuses on calculating and predicting the properties of piezoelectrics, and on "designing" new materials with enhanced piezoelectric response. We consider polymers in the polyvinylidene fluoride (PVDF) family and show that our calculations not only reproduce well the existing experimental data, but also provide a much improved understanding of their polar properties, which leads to a "design" of novel polymers with a BN backbone. The new polymers are predicted to have up to 100% better piezoelectric response and an enhanced thermal stability with respect to their PVDF analogs. Since methods for their synthesis are readily available, they offer a promising avenue for improving ferro and piezoelectric devices.

Original languageEnglish (US)
Title of host publicationProceedings - Users Group Conference, UGC 2004
PublisherIEEE Computer Society
Number of pages5
ISBN (Print)0769522599, 9780769522593
StatePublished - 2004
EventDoD HPCMP Users Group Conference, UGC 2004 - Williamsburg, VA, United States
Duration: Jun 7 2004Jul 11 2004

Publication series

NameProceedings - Department of Defense High Performance Computing Modernization Program Users Group Conference, UGC 2004


OtherDoD HPCMP Users Group Conference, UGC 2004
Country/TerritoryUnited States
CityWilliamsburg, VA

All Science Journal Classification (ASJC) codes

  • Engineering(all)


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