An efficient computational scheme based on the first-principles pseudopotential method is proposed for the electron emission from nanostructures under an applied electric field. The emission rate of the electron through the potential barrier is calculated by integrating the time-dependent Schrödinger equation for the states residing initially inside the emitter. Our approach takes into account ...

Abstract To directly incorporate the intermolecular interaction effects into discrete unified gas-kinetic scheme (DUGKS) for simulations of multiphase fluid flow, we developed a pseudopotential-based DUGKS by coupling pseudopotential model that mimics DUGKS. Due to flux reconstruction procedure, additional terms break isotropic requirements will be introduced. eliminate influences nonisotropic ...

To continue improvement of CMOS device performance process induced uniaxial stress is widely adopted in logic technologies starting from the 90 nm technology generation. In this work we model stress induced electron mobility enhancement in ultra thin body (UTB) MOSFETs for (001) and (110) substrate orientation using the Monte Carlo method. Uniaxial stress effects on the band structure are incor...

The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric (OCS)−2 isomer the charge ...

The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric ðOCSÞ 2 isomer the charge ...

We study the energetics of acetylene (C2H2) molecules inside a carbon nanotube (CNT) using the ab initio pseudopotential method. The encapsulation energy of a single C2H2 molecule into the nanotube and the formation energy of (C2H2) n @CNT are calculated. We investigate whether a polyacetylene chain can be produced by fusion of the close-packed acetylene molecules inside the CNT and find that t...

A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The method is validated by comparison with existing quantum chemical calculations of solution-state sy...

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