140 citations · 1k across the 66 of their papers we have counts for
29 papers · 1 filter
On-the-fly -machine learned force fields for warm dense matter using a Yukawa reference model: Application to magnesium
Sayan Bhowmik, John E. Pask, Phanish Suryanarayana
We develop a framework for on-the-fly -machine learned force field (-MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ a Yukawa r…
Unified open-boundary electrostatics in real-space density functional theory
Rajat Kumar, David Codony, Phanish Suryanarayana +1
We present an electrostatic formulation in real-space density functional theory that provides a systematic and unified treatment of the open-boundary electrostatics of isolated and…
Bulk Boundary Condition for Surface Calculations in Density Functional Theory
Sayan Bhowmik, Andrew J Medford, Phanish Suryanarayana
We present a bulk boundary condition formalism for surface calculations in Kohn--Sham density functional theory. The approach exploits the nearsightedness of electronic interaction…
Assessing the suitability of the Thomas-Fermi-von Weizsäcker density functional for itinerant magnetism
Bishal Thapa, Phanish Suryanarayana, Igor I. Mazin
We assess the ability of the Thomas--Fermi--von Weizsacker (TFW) functional within orbital-free density functional theory (DFT) to describe itinerant magnetism. Magnetic stability…
Electronic manifolds for extrapolative alloy discovery
Pranoy Ray, Sayan Bhowmik, Phanish Suryanarayana +2
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property rel…
Cyclic- and helical-symmetry-adapted phonon formalism within density functional perturbation theory
Abhiraj Sharma, Phanish Suryanarayana
We present a first-principles framework for the calculation of phonons in nanostructures with cyclic and/or helical symmetry. In particular, we derive a cyclic- and helical-symmetr…
Ab initio study of flexoelectricity in MXene monolayers
Shashikant Kumar, Zixi Zhang, Phanish Suryanarayana
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their tw…
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…
Cyclic and helical symmetry-informed machine learned force fields: Application to lattice vibrations in carbon nanotubes
Abhiraj Sharma, Shashikant Kumar, Phanish Suryanarayana
We present a formalism for developing cyclic and helical symmetry-informed machine learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions des…
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…
Strain engineering of Zeeman and Rashba effects in transition metal dichalcogenide nanotubes and their Janus variants: An ab initio study
Arpit Bhardwaj, Phanish Suryanarayana
We study the influence of mechanical deformations on the Zeeman and Rashba effects in synthesized transition metal dichalcogenide (TMD) nanotubes and their Janus variants from firs…
Towards understanding flexoelectricity at the nanoscale
David Codony, Phanish Suryanarayana, Irene Arias
We review the authors' recent works on flexoelectricity at the nanoscale [arXiv:2010.01747, arXiv:2010.13899], while emphasizing the role of continuum mechanics in interpreting the…
Assessing the source of error in the Thomas-Fermi-von Weizsäcker density functional
Bishal Thapa, Xin Jing, John E. Pask +2
We investigate the source of error in the Thomas-Fermi-von Weizsäcker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). In particular, through numeric…
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…
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…
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…
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-…