140 citations · 1k across the 66 of their papers we have counts for
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Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
Qimen Xu, Xin Jing, Boqin Zhang +2
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute…
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…
Properties of carbon up to 10 million kelvin from Kohn-Sham density functional theory molecular dynamics
Mandy Bethkenhagen, Abhiraj Sharma, Phanish Suryanarayana +3
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary p…
Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals
Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu +3
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). W…
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-…