10 citations · 20 across the 4 of their papers we have counts for
4 papers
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…
The phase stability of large-size nanoparticle alloy catalysts at ab initio quality using a nearsighted force-training approach
Cheng Zeng, Sushree Jagriti Sahoo, Andrew J. Medford +1
CoPt nanoparticle catalysts are integral to commercial fuel cells. Such systems are prohibitive to fully characterize with electronic structure calculations. Machine-learned potent…
Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Qimen Xu +8
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the s…
Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals
Sushree Jagriti Sahoo, Xin Jing, Phanish Suryanarayana +1
In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties…