290 citations · 788 across the 25 of their papers we have counts for
3 papers · 1 filter
Self-consistent convolutional density functional approximations: Application to adsorption at metal surfaces
Sushree Jagriti Sahoo, Qimen Xu, Xiangyun Lei +5
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but near…
Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry
Gopal R. Iyer, Brenda M. Rubenstein
Diffusion Monte Carlo (DMC) is being recognized as a higher-accuracy, albeit more computationally expensive, alternative to Density Functional Theory (DFT) for energy predictions o…
A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI
Daniel Staros, Guoxiang Hu, Juha Tiihonen +6
The first magnetic 2D material discovered, monolayer (ML) CrI, is particularly fascinating due to its ground state ferromagnetism. Yet, because monolayer materials are difficul…