2 citations · 2 across the 1 of their papers we have counts for
6 papers
Tuning the range separation parameter in periodic systems
Wenfei Li, Vojtech Vlcek, Helen Eisenberg +3
Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The stand…
Real Space Orthogonal Projector-Augmented-Wave Method
Wenfei Li, Daniel Neuhauser
The projector augmented wave (PAW) method of Blöchl makes smooth but non-orthogonal orbitals. Here we show how to make PAW orthogonal, using a cheap transformation of the wave-func…
Dopant levels in large nanocrystals using stochastic optimally tuned range-separated hybrid density functional theory
Alex J. Lee, Ming Chen, Wenfei Li +3
We apply a stochastic version of an optimally tuned range-separated hybrid functional to provide insight on the electronic properties of P- and B- doped Si nanocrystals of experime…
Stochastic embedding DFT: theory and application to p-nitroaniline
Wenfei Li, Ming Chen, Eran Rabani +2
Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density…
Swift beyond electrons using fractured stochastic orbitals
Vojtěch Vlček, Wenfei Li, Roi Baer +2
We introduce the concept of fractured stochastic orbitals (FSOs), short vectors that sample a small number of space points and enable an efficient stochastic sampling of any genera…
Deformation and orientation effects in the driving potential of the dinuclear model
Qingfeng Li, Wei Zuo, Wenfei Li +4
A double-folding method is used to calculate the nuclear and Coulomb interaction between two deformed nuclei with arbitrary orientations. A simplified Skryme-type interaction is ad…