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

Ghosh, Swarnava; Banerjee, Amartya S.; Suryanarayana, Phanish

doi:10.1103/PhysRevB.100.125143

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

Authors:

Ghosh, Swarnava; Banerjee, Amartya S.;

Publication Date:: Fri Sep 20 00:00:00 EDT 2019

Sponsoring Org.:: USDOE

OSTI Identifier:: 1563014

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 100 Journal Issue: 12; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

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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.

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                    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.  https://doi.org/10.1103/PhysRevB.100.125143

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                    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.  https://doi.org/10.1103/PhysRevB.100.125143.

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@article{osti_1563014,

  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         = {Fri Sep 20 00:00:00 EDT 2019},

  month        = {Fri Sep 20 00:00:00 EDT 2019}

}

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Works referenced in this record:

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

Spataru, Catalin D.; Ismail-Beigi, Sohrab; Benedict, Lorin X.
Physical Review Letters, Vol. 92, Issue 7
DOI: 10.1103/PhysRevLett.92.077402

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

Haque, M. A.; Saif, M. T. A.
Acta Materialia, Vol. 51, Issue 11
DOI: 10.1016/S1359-6454(03)00116-2

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

Gygi, François; Galli, Giulia
Physical Review B, Vol. 52, Issue 4
DOI: 10.1103/PhysRevB.52.R2229

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

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

Ghosh, Swarnava; Suryanarayana, Phanish
Computer Physics Communications, Vol. 212
DOI: 10.1016/j.cpc.2016.09.020

Spectral difference methods for solving differential equations
journal, January 1999

Mazziotti, David A.
Chemical Physics Letters, Vol. 299, Issue 5
DOI: 10.1016/S0009-2614(98)01324-4

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/j.jcp.2011.03.018

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

Wang, Bo; Gu, Yijia; Zhang, Shujun
Progress in Materials Science, Vol. 106
DOI: 10.1016/j.pmatsci.2019.05.003

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

Chelikowsky, James R.; Troullier, N.; Saad, Y.
Physical Review Letters, Vol. 72, Issue 8
DOI: 10.1103/PhysRevLett.72.1240

Basis functions for linear-scaling first-principles calculations
journal, May 1997

Hernández, E.; Gillan, M. J.; Goringe, C. M.
Physical Review B, Vol. 55, Issue 20
DOI: 10.1103/PhysRevB.55.13485

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

Ono, Tomoya; Hirose, Kikuji
Physical Review Letters, Vol. 82, Issue 25
DOI: 10.1103/PhysRevLett.82.5016

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

Hybertsen, Mark S.; Louie, Steven G.
Physical Review Letters, Vol. 55, Issue 13
DOI: 10.1103/PhysRevLett.55.1418

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

Harris, J.
Physical Review B, Vol. 31, Issue 4
DOI: 10.1103/PhysRevB.31.1770

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

Gonze, X.; Amadon, B.; Anglade, P. -M.
Computer Physics Communications, Vol. 180, Issue 12
DOI: 10.1016/j.cpc.2009.07.007

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/j.jcp.2015.11.018

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

Gadagkar, Vikram; Maiti, Prabal K.; Lansac, Yves
Physical Review B, Vol. 73, Issue 8
DOI: 10.1103/PhysRevB.73.085402

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

Blase, X.; Benedict, Lorin X.; Shirley, Eric L.
Physical Review Letters, Vol. 72, Issue 12
DOI: 10.1103/PhysRevLett.72.1878

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

Kohn, W.; Sham, L. J.
Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
DOI: 10.1103/PhysRev.140.A1133

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

Langridge, D. J.; Hart, J. F.; Crampin, S.
Computer Physics Communications, Vol. 134, Issue 1
DOI: 10.1016/S0010-4655(00)00192-2

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

Troullier, N.; Martins, José Luriaas
Physical Review B, Vol. 43, Issue 3
DOI: 10.1103/PhysRevB.43.1993

LAPACK Users' Guide
software, January 1999

Anderson, E.; Bai, Z.; Bischof, C.
DOI: 10.1137/1.9780898719604

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

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

Patzke, Greta R.; Krumeich, Frank; Nesper, Reinhard
Angewandte Chemie International Edition, Vol. 41, Issue 14
DOI: 10.1002/1521-3773(20020715)41:14%3C2446::AID-ANIE2446%3E3.0.CO;2-K

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

Wang, Chongze; Fu, Xiaonan; Guo, Yangyang
Nanotechnology, Vol. 28, Issue 11
DOI: 10.1088/1361-6528/aa5b3e

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

Novoselov, K. S.
Science, Vol. 306, Issue 5696, p. 666-669
DOI: 10.1126/science.1102896

Quasiparticle Self-Consistent $G W$ Theory
journal, June 2006

van Schilfgaarde, M.; Kotani, Takao; Faleev, S.
Physical Review Letters, Vol. 96, Issue 22
DOI: 10.1103/PhysRevLett.96.226402

$C_{2} F,$ 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

Briggs, E. L.; Sullivan, D. J.; Bernholc, J.
Physical Review B, Vol. 52, Issue 8
DOI: 10.1103/PhysRevB.52.R5471

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

Zhou, Yunkai; Saad, Yousef; Tiago, Murilo L.
Physical Review E, Vol. 74, Issue 6
DOI: 10.1103/PhysRevE.74.066704

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

Hong, Jiawang; Vanderbilt, David
Physical Review B, Vol. 88, Issue 17
DOI: 10.1103/PhysRevB.88.174107

Elastic bending modulus of monolayer graphene
journal, April 2009

Lu, Qiang; Arroyo, Marino; Huang, Rui
Journal of Physics D: Applied Physics, Vol. 42, Issue 10
DOI: 10.1088/0022-3727/42/10/102002

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

Foulkes, W. Matthew C.; Haydock, Roger
Physical Review B, Vol. 39, Issue 17
DOI: 10.1103/PhysRevB.39.12520

Fundamental Properties of Single-Wall Carbon Nanotubes
journal, October 2004

White, Carter T.; Mintmire, John W.
The Journal of Physical Chemistry B, Vol. 109, Issue 1
DOI: 10.1021/jp047416+

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

Banerjee, Amartya S.; Suryanarayana, Phanish; Pask, John E.
Chemical Physics Letters, Vol. 647
DOI: 10.1016/j.cplett.2016.01.033

First-Principles Calculations in Real-Space Formalism
book, January 2005

Hirose, Kikuji; Ono, Tomoya; Fujimoto, Yoshitaka
World Scientific
DOI: 10.1142/p370

On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator
journal, May 2018

Sharma, Abhiraj; Suryanarayana, Phanish
Chemical Physics Letters, Vol. 700
DOI: 10.1016/j.cplett.2018.04.018

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

Miller, Bruce N.; Rouet, Jean-Louis
Physical Review E, Vol. 82, Issue 6
DOI: 10.1103/PhysRevE.82.066203

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

Ghosh, Swarnava; Suryanarayana, Phanish
Journal of Computational Physics, Vol. 307
DOI: 10.1016/j.jcp.2015.12.027

On nearsightedness in metallic systems for $O (N)$ Density Functional Theory calculations: A case study on aluminum
journal, July 2017

Suryanarayana, Phanish
Chemical Physics Letters, Vol. 679
DOI: 10.1016/j.cplett.2017.04.095

Doping Graphene with Metal Contacts
journal, July 2008

Giovannetti, G.; Khomyakov, P. A.; Brocks, G.
Physical Review Letters, Vol. 101, Issue 2
DOI: 10.1103/PhysRevLett.101.026803

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

Gong, K.; Du, F.; Xia, Z.
Science, Vol. 323, Issue 5915, p. 760-764
DOI: 10.1126/science.1168049

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

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

Huang, Minghuang; Rugheimer, P.; Lagally, M. G.
Physical Review B, Vol. 72, Issue 8
DOI: 10.1103/PhysRevB.72.085450

Structural transitions in metal clusters
journal, January 1991

Bernholc, J.; Yi, Jae-Yel; Sullivan, D. J.
Faraday Discussions, Vol. 92
DOI: 10.1039/fd9919200217

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

Bowler, D. R.; Miyazaki, T.
Reports on Progress in Physics, Vol. 75, Issue 3
DOI: 10.1088/0034-4885/75/3/036503

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

Hamann, D. R.
Physical Review B, Vol. 88, Issue 8
DOI: 10.1103/PhysRevB.88.085117

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

Sham, L. J.; Schlüter, M.
Physical Review B, Vol. 32, Issue 6
DOI: 10.1103/PhysRevB.32.3883

Efficacious Form for Model Pseudopotentials
journal, May 1982

Kleinman, Leonard; Bylander, D. M.
Physical Review Letters, Vol. 48, Issue 20
DOI: 10.1103/PhysRevLett.48.1425

Iterative Methods for Sparse Linear Systems
book, January 2003

Saad, Yousef
DOI: 10.1137/1.9780898718003

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

Pask, J. E.; Sterne, P. A.
Physical Review B, Vol. 71, Issue 11
DOI: 10.1103/PhysRevB.71.113101

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

Bloch, Felix
Zeitschrift f�r Physik, Vol. 52, Issue 7-8
DOI: 10.1007/BF01339455

Electronic Structure
book, January 2004

Martin, Richard M.
DOI: 10.1017/CBO9780511805769

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

Suryanarayana, Phanish
Chemical Physics Letters, Vol. 584
DOI: 10.1016/j.cplett.2013.08.035

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

Yang, Xiaobao; Ni, Jun
Physical Review B, Vol. 72, Issue 19
DOI: 10.1103/PhysRevB.72.195426

High order forces and nonlocal operators in a Kohn–Sham Hamiltonian
journal, January 2015

Scott Bobbitt, N.; Schofield, Grady; Lena, Charles
Physical Chemistry Chemical Physics, Vol. 17, Issue 47
DOI: 10.1039/C5CP02561C

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

Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W.
Physical Review B, Vol. 71, Issue 3
DOI: 10.1103/PhysRevB.71.035109

Electronic Structure of Deformed Carbon Nanotubes
journal, July 2000

Yang, Liu; Han, Jie
Physical Review Letters, Vol. 85, Issue 1
DOI: 10.1103/PhysRevLett.85.154

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

Perdew, John P.; Levy, Mel
Physical Review Letters, Vol. 51, Issue 20
DOI: 10.1103/PhysRevLett.51.1884

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

Popov, V.
Materials Science and Engineering: R: Reports, Vol. 43, Issue 3, p. 61-102
DOI: 10.1016/j.mser.2003.10.001

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

Ghosh, Swarnava; Suryanarayana, Phanish
Computer Physics Communications, Vol. 216
DOI: 10.1016/j.cpc.2017.02.019

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

Suryanarayana, Phanish; Phanish, Deepa
Journal of Computational Physics, Vol. 275
DOI: 10.1016/j.jcp.2014.07.006

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

Dávila, M. E.; Xian, L.; Cahangirov, S.
New Journal of Physics, Vol. 16, Issue 9
DOI: 10.1088/1367-2630/16/9/095002

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

Gao, Guanghua; Çagin, Tahir; Goddard, William A.
Nanotechnology, Vol. 9, Issue 3
DOI: 10.1088/0957-4484/9/3/007

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

Bitzek, Erik; Koskinen, Pekka; Gähler, Franz
Physical Review Letters, Vol. 97, Issue 17
DOI: 10.1103/PhysRevLett.97.170201

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/j.jcp.2006.03.017

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

Macak, J. M.; Hildebrand, H.; Marten-Jahns, U.
Journal of Electroanalytical Chemistry, Vol. 621, Issue 2
DOI: 10.1016/j.jelechem.2008.01.005

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

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Computational Materials Science, Vol. 25, Issue 3
DOI: 10.1016/S0927-0256(02)00325-7

Linear scaling electronic structure methods
journal, July 1999

Goedecker, Stefan
Reviews of Modern Physics, Vol. 71, Issue 4
DOI: 10.1103/RevModPhys.71.1085

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

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Physical Review Letters, Vol. 68, Issue 10
DOI: 10.1103/PhysRevLett.68.1579

SEMICONDUCTOR NANOWIRES AND NANOTUBES
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Recent Advances in Two-Dimensional Materials beyond Graphene
journal, October 2015

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ACS Nano, Vol. 9, Issue 12
DOI: 10.1021/acsnano.5b05556

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

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Chemical Physics Letters, Vol. 379, Issue 1-2
DOI: 10.1016/j.cplett.2003.08.030

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

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journal, April 2018

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journal, November 2016

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Journal of the Mechanics and Physics of Solids, Vol. 96
DOI: 10.1016/j.jmps.2016.08.007

Inhomogeneous Electron Gas
journal, November 1964

Hohenberg, P.; Kohn, W.
Physical Review, Vol. 136, Issue 3B, p. B864-B871
DOI: 10.1103/PhysRev.136.B864

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

Fagan, Solange B.; Baierle, R. J.; Mota, R.
Physical Review B, Vol. 61, Issue 15
DOI: 10.1103/PhysRevB.61.9994

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

Perdew, John P.; Wang, Yue
Physical Review B, Vol. 45, Issue 23, p. 13244-13249
DOI: 10.1103/PhysRevB.45.13244

Mechanical properties of silicene
journal, February 2014

Roman, Ruth E.; Cranford, Steven W.
Computational Materials Science, Vol. 82
DOI: 10.1016/j.commatsci.2013.09.030

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journal, August 2002

Ding, J. W.; Yan, X. H.; Cao, J. X.
Physical Review B, Vol. 66, Issue 7
DOI: 10.1103/PhysRevB.66.073401

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

Ceperley, D. M.; Alder, B. J.
Physical Review Letters, Vol. 45, Issue 7, p. 566-569
DOI: 10.1103/PhysRevLett.45.566

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

James, R. D.
Journal of the Mechanics and Physics of Solids, Vol. 54, Issue 11
DOI: 10.1016/j.jmps.2006.05.008

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

Mermin, N. David
Physical Review, Vol. 137, Issue 5A
DOI: 10.1103/PhysRev.137.A1441

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

Benedict, Lorin X.; Louie, Steven G.; Cohen, Marvin L.
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DOI: 10.1103/PhysRevB.52.8541

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

Vogt, Patrick; De Padova, Paola; Quaresima, Claudio
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DOI: 10.1103/PhysRevLett.108.155501

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

Lin, Lin; Lu, Jianfeng; Ying, Lexing
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DOI: 10.1016/j.jcp.2011.11.032

Collapse of Single-Wall Carbon Nanotubes is Diameter Dependent
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Elliott, James A.; Sandler, Jan K. W.; Windle, Alan H.
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DOI: 10.1103/PhysRevLett.92.095501

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Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

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

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LAPACK Users' Guide software, January 1999

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

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

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Physical Properties of Carbon Nanotubes book, January 1998

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

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

Quasiparticle Self-Consistent G W Theory journal, June 2006

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

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

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

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

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

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

First-Principles Calculations in Real-Space Formalism book, January 2005

On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator journal, May 2018

Perspective on density functional theory journal, April 2012

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

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

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Generalized Gradient Approximation Made Simple
journal, October 1996

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

Diameter-Controlled Synthesis of Carbon Nanotubes
journal, March 2002

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

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

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

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

Basis functions for linear-scaling first-principles calculations
journal, May 1997

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

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

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journal, January 2013

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

Nearsightedness of electronic matter
journal, August 2005

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

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

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

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

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

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

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journal, January 2010

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

LAPACK Users' Guide
software, January 1999

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

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

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

Physical Properties of Carbon Nanotubes
book, January 1998

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

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

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

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

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

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

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journal, December 2012

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journal, December 2006

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journal, January 2013

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journal, November 2013

Elastic bending modulus of monolayer graphene
journal, April 2009

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journal, December 2002

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

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

Collapse of single-walled carbon nanotubes
journal, April 2005

Fully collapsed carbon nanotubes
journal, September 1995

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

Fundamental Properties of Single-Wall Carbon Nanotubes
journal, October 2004

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

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book, January 2005

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journal, May 2018

Perspective on density functional theory
journal, April 2012

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journal, December 2010

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journal, February 2016

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journal, July 2017

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journal, July 2008

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

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journal, February 2009

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journal, May 1992

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

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journal, August 2005

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journal, January 1991

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journal, May 2008

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journal, February 2012

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journal, August 2013

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journal, September 1985

Efficacious Form for Model Pseudopotentials
journal, May 1982

Iterative Methods for Sparse Linear Systems
book, January 2003

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