140 citations · 1k across the 66 of their papers we have counts for
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Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids
Kaushik Bhattacharya, Vikram Gavini, Michael Ortiz +2
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects…
Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles
Arpit Bhardwaj, Phanish Suryanarayana
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn-Sham density functional theory (DFT). Specifically, we perf…
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…
Torsional strain engineering of transition metal dichalcogenide nanotubes: An ab initio study
Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five s…
Torsional moduli of transition metal dichalcogenide nanotubes from first principles
Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana
We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-…