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

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Physical Review B
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Journal Name: Physical Review B Journal Volume: 100 Journal Issue: 12; Journal ID: ISSN 2469-9950
American Physical Society
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United States

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Ghosh, Swarnava, Banerjee, Amartya S., and Suryanarayana, Phanish. Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.125143.
Ghosh, Swarnava, Banerjee, Amartya S., & Suryanarayana, Phanish. Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes. United States.
Ghosh, Swarnava, Banerjee, Amartya S., and Suryanarayana, Phanish. Fri . "Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes". United States.
title = {Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes},
author = {Ghosh, Swarnava and Banerjee, Amartya S. and Suryanarayana, Phanish},
abstractNote = {},
doi = {10.1103/PhysRevB.100.125143},
journal = {Physical Review B},
number = 12,
volume = 100,
place = {United States},
year = {2019},
month = {9}

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Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
journal, February 2004

Photodetectors based on graphene, other two-dimensional materials and hybrid systems
journal, October 2014

  • Koppens, F. H. L.; Mueller, T.; Avouris, Ph.
  • Nature Nanotechnology, Vol. 9, Issue 10
  • DOI: 10.1038/nnano.2014.215

Diameter-Controlled Synthesis of Carbon Nanotubes
journal, March 2002

  • Cheung, Chin Li; Kurtz, Andrea; Park, Hongkun
  • The Journal of Physical Chemistry B, Vol. 106, Issue 10
  • DOI: 10.1021/jp0142278

Strain gradient effect in nanoscale thin films
journal, June 2003

Real-space adaptive-coordinate electronic-structure calculations
journal, July 1995

Structure and Electronic Properties of Carbon Nanotubes
journal, April 2000

  • Odom, Teri Wang; Huang, Jin-Lin; Kim, Philip
  • The Journal of Physical Chemistry B, Vol. 104, Issue 13
  • DOI: 10.1021/jp993592k

Finite crystal elasticity of carbon nanotubes based on the exponential Cauchy-Born rule
journal, March 2004

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
journal, March 2017

Spectral difference methods for solving differential equations
journal, January 1999

A mesh-free convex approximation scheme for Kohn–Sham density functional theory
journal, June 2011

  • Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael
  • Journal of Computational Physics, Vol. 230, Issue 13
  • DOI: 10.1016/

Flexoelectricity in solids: Progress, challenges, and perspectives
journal, December 2019

Finite-difference-pseudopotential method: Electronic structure calculations without a basis
journal, February 1994

Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
journal, June 1999

Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
journal, March 2017

  • Buda, I. G.; Lane, C.; Barbiellini, B.
  • Scientific Reports, Vol. 7, Issue 1
  • DOI: 10.1038/srep44766

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
journal, September 1985

Graphene-Like Two-Dimensional Materials
journal, January 2013

  • Xu, Mingsheng; Liang, Tao; Shi, Minmin
  • Chemical Reviews, Vol. 113, Issue 5, p. 3766-3798
  • DOI: 10.1021/cr300263a

Formation of TiO2 and ZrO2 Nanotubes Using Atomic Layer Deposition with Ultraprecise Control of the Wall Thickness
journal, July 2004

  • Shin, H.; Jeong, D.-K.; Lee, J.
  • Advanced Materials, Vol. 16, Issue 14, p. 1197-1200
  • DOI: 10.1002/adma.200306296

Nearsightedness of electronic matter
journal, August 2005

  • Prodan, E.; Kohn, W.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
  • DOI: 10.1073/pnas.0505436102

Simplified method for calculating the energy of weakly interacting fragments
journal, February 1985

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Alternating Anderson–Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems
journal, January 2019

  • Suryanarayana, Phanish; Pratapa, Phanisri P.; Pask, John E.
  • Computer Physics Communications, Vol. 234
  • DOI: 10.1016/j.cpc.2018.07.007

Individual single-wall carbon nanotubes as quantum wires
journal, April 1997

  • Tans, Sander J.; Devoret, Michel H.; Dai, Hongjie
  • Nature, Vol. 386, Issue 6624
  • DOI: 10.1038/386474a0

Anderson acceleration of the Jacobi iterative method: An efficient alternative to Krylov methods for large, sparse linear systems
journal, February 2016

  • Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.
  • Journal of Computational Physics, Vol. 306
  • DOI: 10.1016/

Introducing ONETEP : Linear-scaling density functional simulations on parallel computers
journal, February 2005

  • Skylaris, Chris-Kriton; Haynes, Peter D.; Mostofi, Arash A.
  • The Journal of Chemical Physics, Vol. 122, Issue 8
  • DOI: 10.1063/1.1839852

Collapse of double-walled carbon nanotube bundles under hydrostatic pressure
journal, February 2006

Hybridization effects and metallicity in small radius carbon nanotubes
journal, March 1994

Silicon Nanotube Battery Anodes
journal, November 2009

  • Park, Mi-Hee; Kim, Min Gyu; Joo, Jaebum
  • Nano Letters, Vol. 9, Issue 11, p. 3844-3847
  • DOI: 10.1021/nl902058c

Stable cycling of double-walled silicon nanotube battery anodes through solid–electrolyte interphase control
journal, March 2012

  • Wu, Hui; Chan, Gerentt; Choi, Jang Wook
  • Nature Nanotechnology, Vol. 7, Issue 5
  • DOI: 10.1038/nnano.2012.35

Numerical Methods for Electronic Structure Calculations of Materials
journal, January 2010

  • Saad, Yousef; Chelikowsky, James R.; Shontz, Suzanne M.
  • SIAM Review, Vol. 52, Issue 1
  • DOI: 10.1137/060651653

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Ewald summation technique for one-dimensional charge distributions
journal, February 2001

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Ab initio strain engineering of graphene: opening bandgaps up to 1 eV
journal, January 2015

  • Kerszberg, Nicolas; Suryanarayana, Phanish
  • RSC Advances, Vol. 5, Issue 54
  • DOI: 10.1039/C5RA03422A

Multiresolution analysis of electronic structure: semicardinal and wavelet bases
journal, January 1999

Germanium Nanotubes Prepared by Using the Kirkendall Effect as Anodes for High-Rate Lithium Batteries
journal, August 2011

  • Park, Mi-Hee; Cho, YongHyun; Kim, Kitae
  • Angewandte Chemie International Edition, Vol. 50, Issue 41
  • DOI: 10.1002/anie.201103062

Non-periodic finite-element formulation of Kohn–Sham density functional theory
journal, February 2010

  • Suryanarayana, Phanish; Gavini, Vikram; Blesgen, Thomas
  • Journal of the Mechanics and Physics of Solids, Vol. 58, Issue 2
  • DOI: 10.1016/j.jmps.2009.10.002

Physical Properties of Carbon Nanotubes
book, January 1998

  • Saito, R.; Dresselhaus, G.; Dresselhaus, M. S.
  • DOI: 10.1142/p080

Oxidic Nanotubes and Nanorods—Anisotropic Modules for a Future Nanotechnology
journal, July 2002

Partial Differential Equations with Periodic Coefficients and Bloch Waves in Crystals
journal, November 1964

  • Odeh, Farouk; Keller, Joseph B.
  • Journal of Mathematical Physics, Vol. 5, Issue 11
  • DOI: 10.1063/1.1931182

Band gap scaling laws in group IV nanotubes
journal, February 2017

Ab initio structural, elastic, and vibrational properties of carbon nanotubes
journal, May 1999

  • Sánchez-Portal, Daniel; Artacho, Emilio; Soler, José M.
  • Physical Review B, Vol. 59, Issue 19
  • DOI: 10.1103/PhysRevB.59.12678

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Quasiparticle Self-Consistent G W Theory
journal, June 2006

C 2 F , BN, and C nanoshell elasticity from ab initio computations
journal, November 2001

  • Kudin, Konstantin N.; Scuseria, Gustavo E.; Yakobson, Boris I.
  • Physical Review B, Vol. 64, Issue 23
  • DOI: 10.1103/PhysRevB.64.235406

Perspective: Fifty years of density-functional theory in chemical physics
journal, May 2014

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 140, Issue 18
  • DOI: 10.1063/1.4869598

Large-scale electronic-structure calculations with multigrid acceleration
journal, August 1995

Quantum thermal transport in stanene
journal, July 2016

25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials
journal, December 2013

  • Naguib, Michael; Mochalin, Vadym N.; Barsoum, Michel W.
  • Advanced Materials, Vol. 26, Issue 7, p. 992-1005
  • DOI: 10.1002/adma.201304138

Bending Rigidity and Gaussian Bending Stiffness of Single-Layered Graphene
journal, December 2012

  • Wei, Yujie; Wang, Baoling; Wu, Jiangtao
  • Nano Letters, Vol. 13, Issue 1
  • DOI: 10.1021/nl303168w

Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration
journal, December 2006

Coarse-graining Kohn–Sham Density Functional Theory
journal, January 2013

  • Suryanarayana, Phanish; Bhattacharya, Kaushik; Ortiz, Michael
  • Journal of the Mechanics and Physics of Solids, Vol. 61, Issue 1
  • DOI: 10.1016/j.jmps.2012.09.002

First-principles theory and calculation of flexoelectricity
journal, November 2013

Accurate and Scalable O ( N ) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers
journal, January 2014

Elastic bending modulus of monolayer graphene
journal, April 2009

Fundamental Electronic Properties and Applications of Single-Walled Carbon Nanotubes
journal, December 2002

  • Ouyang, Min; Huang, Jin-Lin; Lieber, Charles M.
  • Accounts of Chemical Research, Vol. 35, Issue 12
  • DOI: 10.1021/ar0101685

Bending Properties of Single Functionalized Graphene Sheets Probed by Atomic Force Microscopy
journal, December 2008

  • Schniepp, Hannes C.; Kudin, Konstantin N.; Li, Je-Luen
  • ACS Nano, Vol. 2, Issue 12
  • DOI: 10.1021/nn800457s

Finite element methods in ab initio electronic structure calculations
journal, April 2005

  • Pask, J. E.; Sterne, P. A.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 3
  • DOI: 10.1088/0965-0393/13/3/R01

Collapse of single-walled carbon nanotubes
journal, April 2005

  • Tang, Tian; Jagota, Anand; Hui, Chung-Yuen
  • Journal of Applied Physics, Vol. 97, Issue 7
  • DOI: 10.1063/1.1883302

Fully collapsed carbon nanotubes
journal, September 1995

  • Chopra, Nasreen G.; Benedict, Lorin X.; Crespi, Vincent H.
  • Nature, Vol. 377, Issue 6545
  • DOI: 10.1038/377135a0

Tight-binding models and density-functional theory
journal, June 1989

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
journal, March 2016

Perspective on density functional theory
journal, April 2012

  • Burke, Kieron
  • The Journal of Chemical Physics, Vol. 136, Issue 15
  • DOI: 10.1063/1.4704546

Ewald sums for one dimension
journal, December 2010

Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
journal, February 2016

Doping Graphene with Metal Contacts
journal, July 2008

SQDFT: Spectral Quadrature method for large-scale parallel O ( N ) Kohn–Sham calculations at high temperature
journal, March 2018

  • Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj
  • Computer Physics Communications, Vol. 224
  • DOI: 10.1016/j.cpc.2017.12.003

Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction
journal, February 2009

Electronic structure of chiral graphene tubules
journal, May 1992

  • Saito, R.; Fujita, M.; Dresselhaus, G.
  • Applied Physics Letters, Vol. 60, Issue 18
  • DOI: 10.1063/1.107080

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene
journal, March 2013

  • Butler, Sheneve Z.; Hollen, Shawna M.; Cao, Linyou
  • ACS Nano, Vol. 7, Issue 4, p. 2898-2926
  • DOI: 10.1021/nn400280c

Real-space electronic-structure calculations: Combination of the finite-difference and conjugate-gradient methods
journal, May 1995

Bending of nanoscale ultrathin substrates by growth of strained thin films and islands
journal, August 2005

Structural transitions in metal clusters
journal, January 1991

Ab initio calculations for p-type doped bulk indium phosphide
journal, May 2008

  • Alemany, M. M. G.; Huang, Xiangyang; Tiago, Murilo L.
  • Solid State Communications, Vol. 146, Issue 5-6
  • DOI: 10.1016/j.ssc.2008.02.019

\mathcal{O}(N) methods in electronic structure calculations
journal, February 2012

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Density-functional theory of the band gap
journal, September 1985

Efficacious Form for Model Pseudopotentials
journal, May 1982

GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
journal, July 1986

  • Saad, Youcef; Schultz, Martin H.
  • SIAM Journal on Scientific and Statistical Computing, Vol. 7, Issue 3
  • DOI: 10.1137/0907058

Real-space formulation of the electrostatic potential and total energy of solids
journal, March 2005

�ber die Quantenmechanik der Elektronen in Kristallgittern
journal, July 1929

Electronic Structure
book, January 2004

On spectral quadrature for linear-scaling Density Functional Theory
journal, October 2013

Electronic properties of single-walled silicon nanotubes compared to carbon nanotubes
journal, November 2005

Epitaxial growth of two-dimensional stanene
journal, August 2015

  • Zhu, Feng-feng; Chen, Wei-jiong; Xu, Yong
  • Nature Materials, Vol. 14, Issue 10
  • DOI: 10.1038/nmat4384

Real-space grid implementation of the projector augmented wave method
journal, January 2005

Electronic Structure of Deformed Carbon Nanotubes
journal, July 2000

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983

Discrete discontinuous basis projection method for large-scale electronic structure calculations
journal, September 2018

  • Xu, Qimen; Suryanarayana, Phanish; Pask, John E.
  • The Journal of Chemical Physics, Vol. 149, Issue 9
  • DOI: 10.1063/1.5037794

Controlled Synthesis of Germanium Nanowires and Nanotubes with Variable Morphologies and Sizes
journal, April 2011

  • Li, Xiangdong; Meng, Guowen; Xu, Qiaoling
  • Nano Letters, Vol. 11, Issue 4
  • DOI: 10.1021/nl200229p

Porous Silicon and Alumina as Chemically Reactive Templates for the Synthesis of Tubes and Wires of SnSe, Sn, and SnO2
journal, January 2006

  • Zhao, Lili; Yosef, Maekele; Steinhart, Martin
  • Angewandte Chemie International Edition, Vol. 45, Issue 2
  • DOI: 10.1002/anie.200502665

Carbon nanotubes: properties and application
journal, January 2004

SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
journal, July 2017

Augmented Lagrangian formulation of orbital-free density functional theory
journal, October 2014

Properties of fullerene nanotubules
journal, December 1993

  • Mintmire, J. W.; Robertson, D. H.; White, C. T.
  • Journal of Physics and Chemistry of Solids, Vol. 54, Issue 12
  • DOI: 10.1016/0022-3697(93)90296-4

Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene
journal, September 2014

Energetics, structure, mechanical and vibrational properties of single-walled carbon nanotubes
journal, September 1998

Magnetic nanowires for acoustic sensors (invited)
journal, April 2006

  • McGary, Patrick D.; Tan, Liwen; Zou, Jia
  • Journal of Applied Physics, Vol. 99, Issue 8
  • DOI: 10.1063/1.2167332

Structural Relaxation Made Simple
journal, October 2006

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Self-consistent-field calculations using Chebyshev-filtered subspace iteration
journal, November 2006

  • Zhou, Yunkai; Saad, Yousef; Tiago, Murilo L.
  • Journal of Computational Physics, Vol. 219, Issue 1
  • DOI: 10.1016/

Mechanistic aspects and growth of large diameter self-organized TiO2 nanotubes
journal, September 2008

First-principles computation of material properties: the ABINIT software project
journal, November 2002

Linear scaling electronic structure methods
journal, July 1999

New one-dimensional conductors: Graphitic microtubules
journal, March 1992

journal, August 2004

Recent Advances in Two-Dimensional Materials beyond Graphene
journal, October 2015

Why silicon nanotubes stably exist in armchair structure?
journal, September 2003

Structural Transformations of Carbon Nanotubes under Hydrostatic Pressure
journal, November 2005

  • Tangney, Paul; Capaz, Rodrigo B.; Spataru, Catalin D.
  • Nano Letters, Vol. 5, Issue 11
  • DOI: 10.1021/nl051637p

Ballistic carbon nanotube field-effect transistors
journal, August 2003

  • Javey, Ali; Guo, Jing; Wang, Qian
  • Nature, Vol. 424, Issue 6949, p. 654-657
  • DOI: 10.1038/nature01797

Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations
journal, April 2018

  • Banerjee, Amartya S.; Lin, Lin; Suryanarayana, Phanish
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 6
  • DOI: 10.1021/acs.jctc.7b01243

Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures
journal, November 2016

  • Banerjee, Amartya S.; Suryanarayana, Phanish
  • Journal of the Mechanics and Physics of Solids, Vol. 96
  • DOI: 10.1016/j.jmps.2016.08.007

Inhomogeneous Electron Gas
journal, November 1964

On the calculation of the stress tensor in real-space Kohn-Sham density functional theory
journal, November 2018

  • Sharma, Abhiraj; Suryanarayana, Phanish
  • The Journal of Chemical Physics, Vol. 149, Issue 19
  • DOI: 10.1063/1.5057355

Ab initio calculations for a hypothetical material: Silicon nanotubes
journal, April 2000

Highly-Efficient, Flexible Piezoelectric PZT Thin Film Nanogenerator on Plastic Substrates
journal, February 2014

  • Park, Kwi-Il; Son, Jung Hwan; Hwang, Geon-Tae
  • Advanced Materials, Vol. 26, Issue 16
  • DOI: 10.1002/adma.201305659

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Mechanical properties of silicene
journal, February 2014

Analytical relation of band gaps to both chirality and diameter of single-wall carbon nanotubes
journal, August 2002

Electronics based on two-dimensional materials
journal, October 2014

  • Fiori, Gianluca; Bonaccorso, Francesco; Iannaccone, Giuseppe
  • Nature Nanotechnology, Vol. 9, Issue 10
  • DOI: 10.1038/nnano.2014.207

Real space method for the electronic structure of one-dimensional periodic systems
journal, October 2008

  • Han, Jiaxin; Tiago, Murilo L.; Chan, T. -L.
  • The Journal of Chemical Physics, Vol. 129, Issue 14
  • DOI: 10.1063/1.2988316

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Real-space mesh techniques in density-functional theory
journal, October 2000

Bounds on the decay of electron densities with screening
journal, May 1981

  • Ahlrichs, Reinhart; Hoffmann-Ostenhof, Maria; Hoffmann-Ostenhof, Thomas
  • Physical Review A, Vol. 23, Issue 5
  • DOI: 10.1103/PhysRevA.23.2106

Objective structures
journal, November 2006

Single- and multi-wall carbon nanotube field-effect transistors
journal, October 1998

  • Martel, R.; Schmidt, T.; Shea, H. R.
  • Applied Physics Letters, Vol. 73, Issue 17
  • DOI: 10.1063/1.122477

Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965

Static polarizabilities of single-wall carbon nanotubes
journal, September 1995

  • Benedict, Lorin X.; Louie, Steven G.; Cohen, Marvin L.
  • Physical Review B, Vol. 52, Issue 11
  • DOI: 10.1103/PhysRevB.52.8541

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
journal, April 2012

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
journal, February 2012

Collapse of Single-Wall Carbon Nanotubes is Diameter Dependent
journal, March 2004