246 citations · 487 across the 6 of their papers we have counts for
6 papers
Parallel implementation of electronic structure eigensolver using a partitioned folded spectrum method
E. L. Briggs, C. T. Kelley, J. Bernholc
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of ei…
Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study
Gunn Kim, J. Bernholc, Young-Kyun Kwon
Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a firs…
Electron transport in multi-terminal molecular device
Kamal K. Saha, Wenchang Lu, J. Bernholc +1
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additio…
Spontaneous polarization and piezoelectricity in boron nitride nanotubes
S. M. Nakhmanson, A. Calzolari, V. Meunier +2
Ab initio calculations of the spontaneous polarization and piezoelectric properties of boron nitride nanotubes show that they are excellent piezoelectric systems with response valu…
Multigrid Methods in Electronic Structure Calculations
E. L. Briggs, D. J. Sullivan, J. Bernholc
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effe…
Large Scale Electronic Structure Calculations with Multigrid Acceleration
E. L. Briggs, D. J. Sullivan, J. Bernholc
We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit…