Erratum: “Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon” [J. Chem. Phys. 127, 164712 (2007)]

Chris-Kriton Skylaris; Peter D. Haynes

doi:10.1063/5.0005883

Erratum: “Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon” [J. Chem. Phys. 127, 164712 (2007)]

The Journal of Chemical Physics ◽

10.1063/5.0005883 ◽

2020 ◽

Vol 152 (11) ◽

pp. 119901

Author(s):

Chris-Kriton Skylaris ◽

Peter D. Haynes

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Crystalline Silicon ◽

Chem Phys ◽

Periodic Systems ◽

Linear Scaling ◽

Functional Theory

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Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: A case study on crystalline silicon

The Journal of Chemical Physics ◽

10.1063/1.2796168 ◽

2007 ◽

Vol 127 (16) ◽

pp. 164712 ◽

Cited By ~ 43

Author(s):

Chris-Kriton Skylaris ◽

Peter D. Haynes

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Crystalline Silicon ◽

Periodic Systems ◽

Linear Scaling ◽

Functional Theory

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Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems

The Journal of Chemical Physics ◽

10.1063/1.2404667 ◽

2006 ◽

Vol 125 (22) ◽

pp. 224105 ◽

Cited By ~ 44

Author(s):

Artur F. Izmaylov ◽

Edward N. Brothers ◽

Gustavo E. Scuseria

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Periodic Systems ◽

Linear Scaling ◽

Functional Theory ◽

Hartree Fock ◽

Dynamic Polarizabilities

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Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]

The Journal of Chemical Physics ◽

10.1063/1.4953078 ◽

2016 ◽

Vol 144 (21) ◽

pp. 219902

Author(s):

T. J. Zuehlsdorff ◽

N. D. M. Hine ◽

M. C. Payne ◽

P. D. Haynes

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chem Phys ◽

Time Dependent ◽

Linear Scaling ◽

Functional Theory ◽

Dependent Density

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Generalization of Natural Bond Orbital Analysis to Periodic Systems: Applications to Solids and Surfaces via Plane-Wave Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct300002t ◽

2012 ◽

Vol 8 (6) ◽

pp. 1902-1911 ◽

Cited By ~ 102

Author(s):

Benjamin D. Dunnington ◽

J. R. Schmidt

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Natural Bond Orbital ◽

Natural Bond Orbital Analysis ◽

Periodic Systems ◽

Functional Theory ◽

Orbital Analysis

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Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis

Computational Materials Science ◽

10.1016/s0927-0256(03)00043-0 ◽

2003 ◽

Vol 27 (4) ◽

pp. 437-445 ◽

Cited By ~ 118

Author(s):

Salomon R Billeter ◽

Alessandro Curioni ◽

Wanda Andreoni

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Transition State ◽

Density Functional ◽

Geometry Optimization ◽

Linear Scaling ◽

Functional Theory ◽

Transition State Search ◽

Optimization Schemes

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Implementation of linear‐scaling plane wave density functional theory on parallel computers (Phys. Status Solidi B 2006, 243 , 973–988)

physica status solidi (b) ◽

10.1002/pssb.202000102 ◽

2020 ◽

Vol 257 (5) ◽

pp. 2000102

Author(s):

Chris-Kriton Skylaris ◽

Peter D. Haynes ◽

Arash A. Mostofi ◽

Mike C. Payne

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Parallel Computers ◽

Linear Scaling ◽

Functional Theory

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Implementation of linear-scaling plane wave density functional theory on parallel computers

physica status solidi (b) ◽

10.1002/pssb.200541328 ◽

2006 ◽

Vol 243 (5) ◽

pp. 973-988 ◽

Cited By ~ 41

Author(s):

Chris-Kriton Skylaris ◽

Peter D. Haynes ◽

Arash A. Mostofi ◽

Mike C. Payne

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Parallel Computers ◽

Linear Scaling ◽

Functional Theory

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A New Approach to Vibrational Analysis of Large Molecules by Density Functional Theory: Wavenumber-Linear Scaling Method†

The Journal of Physical Chemistry A ◽

10.1021/jp013084m ◽

2002 ◽

Vol 106 (14) ◽

pp. 3580-3586 ◽

Cited By ~ 205

Author(s):

Hiroshi Yoshida ◽

Kumi Takeda ◽

Junko Okamura ◽

Akito Ehara ◽

Hiroatsu Matsuura

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Vibrational Analysis ◽

Linear Scaling ◽

Scaling Method ◽

Functional Theory ◽

New Approach ◽

Large Molecules

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Stability of charged sulfur vacancies in 2D and bulk MoS2 from plane-wave density functional theory with electrostatic corrections

Physical Review Materials ◽

10.1103/physrevmaterials.4.064004 ◽

2020 ◽

Vol 4 (6) ◽

Author(s):

Anne Marie Z. Tan ◽

Christoph Freysoldt ◽

Richard G. Hennig

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Functional Theory ◽

Bulk Mos2

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ODE integration schemes for plane-wave real-time time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5056258 ◽

2019 ◽

Vol 150 (1) ◽

pp. 014101 ◽

Cited By ~ 2

Author(s):

Daniel A. Rehn ◽

Yuan Shen ◽

Marika E. Buchholz ◽

Madan Dubey ◽

Raju Namburu ◽

...

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Integration Schemes ◽

Dependent Density

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