Vincent Meunier et al 2005 J. Phys.: Conf. Ser. 16 283 doi:10.1088/1742-6596/16/1/039
Vincent Meunier1, Wenchang Lu2, Jerry Bernholc1,2 and Bobby G Sumpter1
Show affiliationsLarge-scale quantum electronic structure calculations coupled with nonequilibrium Green function theory are employed for determining quantum conductance on practical length scales. The combination of state-of-the-art quantum mechanical methods, efficient numerical algorithms, and high performance computing allows for realistic evaluation of properties at length scales that are routinely reached experimentally. Two illustrations of the method are presented. First, quantum chemical calculations using up to 104 basis functions are used to investigate the amphoteric doping of carbon nanotubes by encapsulation of organic molecules. As a second example, we investigate the electron transport properties of a Si/organic molecule/Si junction using a numerically optimized basis.
Issue 1 (2005)
Vincent Meunier et al 2005 J. Phys.: Conf. Ser. 16 283
T E Marchant et al 2008 Phys. Med. Biol. 53 1087
D McPeake et al 2004 Semicond. Sci. Technol. 19 S279
R Thalmann 2002 Metrologia 39 165
Jorge L Cervantes-Cota 1999 Class. Quantum Grav. 16 3903
M Chaturvedi and V Srivastava 1981 J. Phys. C: Solid State Phys. 14 L671
R J Baxter 1973 J. Phys. C: Solid State Phys. 6 L445
D Usanmaz et al 2008 J. Phys.: Condens. Matter 20 265003
D S Goldwirth and H W Zaglauer 1993 Class. Quantum Grav. 10 1507
Thierry Huillet 2000 J. Phys. A: Math. Gen. 33 2631