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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

Computer physics communications, 2017-03, Vol.212, p.189-204

2017

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Strain engineering of Janus transition metal dichalcogenide nanotubes: an ab initio study

The European physical journal. B, Condensed matter physics, 2022-03, Vol.95 (3), Article 59

2022

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Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes

The European physical journal. B, Condensed matter physics, 2023-03, Vol.96 (3), Article 36

2023

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Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles

The European physical journal. B, Condensed matter physics, 2022, Vol.95 (1), Article 13

2022

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On the calculation of the stress tensor in real-space Kohn-Sham density functional theory

The Journal of chemical physics, 2018-11, Vol.149 (19), p.194104-194104

2018

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Discrete discontinuous basis projection method for large-scale electronic structure calculations

The Journal of chemical physics, 2018-09, Vol.149 (9), p.094104-094104

2018

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Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

The Journal of chemical physics, 2023-06, Vol.158 (21)

2023

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GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

The Journal of chemical physics, 2023-05, Vol.158 (20)

2023

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Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes

Physical review. B, 2019-09, Vol.100 (12), Article 125143

2019

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Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations

The Journal of chemical physics, 2020-07, Vol.153 (3), p.034112-034112

2020

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M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

SoftwareX, 2020-01, Vol.11 (C), p.100423, Article 100423

2020

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Accurate parameterization of the kinetic energy functional for calculations using exact-exchange

The Journal of chemical physics, 2022-01, Vol.156 (2), p.024107-024107

2022

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Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature

The Journal of chemical physics, 2022-03, Vol.156 (9), p.094105-094105

2022

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Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

The Journal of chemical physics, 2021-02, Vol.154 (8), p.084112-084112

2021

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On nearsightedness in metallic systems for O(N) Density Functional Theory calculations: A case study on aluminum

Chemical physics letters, 2017-07, Vol.679 (C), p.146-151

Suryanarayana, Phanish

2017

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SPARC: Simulation Package for Ab-initio Real-space Calculations

SoftwareX, 2021-07, Vol.15 (C), p.100709, Article 100709

2021

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Accelerated fixed-point formulation of topology optimization: Application to compliance minimization problems

Mechanics research communications, 2020-01, Vol.103, p.103469, Article 103469

2020

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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems

Computer physics communications, 2017-07, Vol.216, p.109-125

2017

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Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

SoftwareX, 2023-02, Vol.21, p.101295, Article 101295

2023

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Evolution of polarization and space charges in semiconducting ferroelectrics

Journal of applied physics, 2012-02, Vol.111 (3), p.034109-034109-11

2012

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On spectral quadrature for linear-scaling Density Functional Theory

Chemical physics letters, 2013-10, Vol.584, p.182-187

Suryanarayana, Phanish

2013

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Bending moduli for forty-four select atomic monolayers from first principles

Nanotechnology, 2020-10, Vol.31 (43), p.43-43LT01

2020

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Efficient real space formalism for hybrid density functionals

The Journal of chemical physics, 2024-08, Vol.161 (8)

2024

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Strain engineering of Zeeman and Rashba effects in transition metal dichalcogenide nanotubes and their Janus variants: an ab initio study

Nanotechnology, 2024-04, Vol.35 (18), p.185701

2024

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Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

Journal of computational physics, 2016-02, Vol.307, p.634-652

2016

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SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

Strain engineering of Janus transition metal dichalcogenide nanotubes: an ab initio study

Ab initio study on the electromechanical response of Janus transition metal dihalide nanotubes

Elastic properties of Janus transition metal dichalcogenide nanotubes from first principles

On the calculation of the stress tensor in real-space Kohn-Sham density functional theory

Discrete discontinuous basis projection method for large-scale electronic structure calculations

Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes

Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations

M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

Accurate parameterization of the kinetic energy functional for calculations using exact-exchange

Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature

Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

On nearsightedness in metallic systems for O(N) Density Functional Theory calculations: A case study on aluminum

SPARC: Simulation Package for Ab-initio Real-space Calculations

Accelerated fixed-point formulation of topology optimization: Application to compliance minimization problems

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems

Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

Evolution of polarization and space charges in semiconducting ferroelectrics

On spectral quadrature for linear-scaling Density Functional Theory

Bending moduli for forty-four select atomic monolayers from first principles

Efficient real space formalism for hybrid density functionals

Strain engineering of Zeeman and Rashba effects in transition metal dichalcogenide nanotubes and their Janus variants: an ab initio study

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory

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