75 citations · 224 across the 11 of their papers we have counts for
11 papers
DeePKS Model for Halide Perovskites with the Accuracy of Hybrid Functional
Qi Ou, Ping Tuo, Wenfei Li +3
Accurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density f…
Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals
Renxi Liu, Daye Zheng, Xinyuan Liang +3
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the…
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
Wenfei Li, Qi Ou, Yixiao Chen +9
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanica…
Tempering stochastic density functional theory
Minh Nguyen, Wenfei Li, Yangtao Li +3
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation…
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…
Particle transfer and fusion cross-section for Super-heavy nuclei in dinuclear system
Wenfei Li, Nan Wang, Fei Jia +6
Within the dinuclear system (DNS) conception, instead of solving Fokker-Planck Equation (FPE) analytically, the Master equation is solved numerically to calculate the fusion probab…
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…