X. Duan

collaborators

2 papers

physics.chem-ph2017

A QM/MM equation-of-motion coupled-cluster approach for predicting semiconductor color-center structure and emission frequencies

Jesse J. Lutz, Xiaofeng F. Duan, Larry W. Burggraf

Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photolumin…

physics.chem-ph2016

Predictive coupled-cluster isomer orderings for some Si $_{n}$ C $_{m}$ ( $m, n \leq 12$ ) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Jason N. Byrd, Jesse J. Lutz, Yifan Jin +7

The accurate determination of the preferred $Si_{12} C_{12}$ isomer is important to guide experimental efforts directed towards synthesizing SiC nano-wires and related p…

A QM/MM equation-of-motion coupled-cluster approach for predicting semiconductor color-center structure and emission frequencies

Predictive coupled-cluster isomer orderings for some Sin​Cm​ (m,n≤12) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks

Predictive coupled-cluster isomer orderings for some Si $_{n}$ C $_{m}$ ( $m, n \leq 12$ ) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks