140 citations · 1k across the 66 of their papers we have counts for
5 papers · 1 filter
Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles
Shashikant Kumar, David Codony, Irene Arias +1
We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically,…
Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles
David Codony, Irene Arias, Phanish Suryanarayana
We present a novel formulation for calculating the transversal flexoelectric coefficient of nanostructures at finite deformations from first principles. Specifically, we introduce…
Real-space formulation of the stress tensor for density functional theory: application to high temperature calculations
Abhiraj Sharma, Sebastien Hamel, Mandy Bethkenhagen +2
We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for Kohn-Sham density functional theory (DFT). While applicable a…
SPARC: Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Benjamin Comer +5
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecule…
Bending moduli for thirty-two select atomic monolayers from first principles
Shashikant Kumar, Phanish Suryanarayana
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering repres…