Local Quasi-Continuum Method based on Density Functional Theory

Erratum: Prediction of Dislocation Nucleation during Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-Continuum Method

∗Received by the editors June 16, 2008; accepted for publication June 23, 2008; published electronically October 17, 2008. http://www.siam.org/journals/mms/7-2/72753.html †Department of Chemistry, New York University, New York, NY 10003 ([email protected]). ‡Graduate Aeronautical Laboratories, California Institute of Technology, Pasadena, CA 91125 ([email protected], [email protected]). §...

Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-continuum Method

We introduce the orbital-free density functional theory local quasi-continuum (OFDFT-LQC) method: a first-principles-based multiscale material model that embeds OFDFT unit cells at the subgrid level of a finite element computation. Although this method cannot address intermediate length scales such as grain boundary evolution or microtexture, it is well suited to study material phenomena such a...

Quasi-Primitive Rings and Density Theory

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...

NH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations

Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...