TY - GEN
T1 - Multiscale simulations of quantum structures
AU - Bernholc, J.
AU - Lu, W.
AU - Nardelli, M. Buongiorno
AU - Nakhmanson, S. M.
AU - Meunier, V.
PY - 2005
Y1 - 2005
N2 - Recent advances in theoretical methods and parallel supercomputing allow for reliable ab initio simulations of the properties of complex materials. We describe two current applications: (i) electron transport properties of a Si/organic-molecule/Si junction and (ii) polar properties of polyvinylidene fluoride (PVDF) and its copolymers. For the molecular junction, our results provide a qualitative picture and quantitative understanding of the mechanism leading to negative differential resistance for a large class of small molecules. For ferroelectric polymers, the calculations show that their polarization described by cooperative, quantum-mechanical interactions between polymer chains, which cannot be viewed as a superposition of rigid dipoles. Nevertheless, the ab initio results lead to a simple parameterization of polarization in each monomer unit as a function of copolymer concentration.
AB - Recent advances in theoretical methods and parallel supercomputing allow for reliable ab initio simulations of the properties of complex materials. We describe two current applications: (i) electron transport properties of a Si/organic-molecule/Si junction and (ii) polar properties of polyvinylidene fluoride (PVDF) and its copolymers. For the molecular junction, our results provide a qualitative picture and quantitative understanding of the mechanism leading to negative differential resistance for a large class of small molecules. For ferroelectric polymers, the calculations show that their polarization described by cooperative, quantum-mechanical interactions between polymer chains, which cannot be viewed as a superposition of rigid dipoles. Nevertheless, the ab initio results lead to a simple parameterization of polarization in each monomer unit as a function of copolymer concentration.
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U2 - 10.1109/DODUGC.2005.43
DO - 10.1109/DODUGC.2005.43
M3 - Conference contribution
AN - SCOPUS:33947697199
SN - 0769524966
SN - 9780769524962
T3 - Department of Defense High Performance Computing Modernization Program: Proceedings of the HPCMP Users Group Conference 2005
SP - 18
EP - 24
BT - DoD High Performance Computing Modernization Program
T2 - Department of Defense High Performance Computing Modernization Program: HPCMP Users Group Conference 2005
Y2 - 27 June 2005 through 30 June 2005
ER -