174 citations · 318 across the 4 of their papers we have counts for
4 papers
Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications
Gopalakrishnan Sai Gautam, Emily A. Carter
Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we inve…
How To Identify Plasmons from the Optical Response of Nanostructures
Runmin Zhang, Luca Bursi, Joel D. Cox +11
A promising trend in plasmonics involves shrinking the size of plasmon-supporting structures down to a few nanometers, thus enabling control over light-matter interaction at extrem…
Quantum Mechanical Simulations of Nanoindentation of Al Thin Film
Qing Peng, Xu Zhang, Gang Lu
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuu…
Orbital-Free Density Functional Theory: Linear Scaling Methods for Kinetic Potentials, and Applications to Solid Al and S
Jeng-Da Chai, Vincent L. Ligneres, Gregory Ho +2
In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the elec…