140 citations · 1k across the 66 of their papers we have counts for
8 papers · 1 filter
Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Shashikant Kumar +1
M-SPARC is a Matlab code for performing ab initio Kohn-Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativis…
Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes
Arpit Bhardwaj, Phanish Suryanarayana
We study the electronic response of Janus transition metal dihalide (TMH) nanotubes to mechanical deformations using Kohn-Sham density functional theory. Specifically, considering…
On the bending of rectangular atomic monolayers along different directions: an ab initio study
Shashikant Kumar, Phanish Suryanarayana
We study the bending of rectangular atomic monolayers along different directions from first principles. Specifically, choosing the phosphorene, GeS, TiS, and AsS monola…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Soft and transferable pseudopotentials from multi-objective optimization
Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford +1
Ab initio pseudopotentials are a linchpin of modern molecular and condensed matter electronic structure calculations. In this work, we employ multi-objective optimization to maximi…
A note on transversal flexoelectricity in two-dimensional systems
David Codony, Irene Arias, Phanish Suryanarayana
In a recent letter [Phys. Rev. Lett. 127, 216801 (2021)], the authors introduced the effective flexoelectric coefficient for quantifying the flexoelectric effect in…
On the calculation of phonons in real-space density functional theory
Abhiraj Sharma, Phanish Suryanarayana
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlat…
Strain engineering of Janus transition metal dichalcogenide nanotubes: An ab intio study
Arpit Bhardwaj, Phanish Suryanarayana
We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants…