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

Chris-Kriton Skylaris; Peter D. Haynes; Arash A. Mostofi; Mike C. Payne

doi:10.1002/pssb.202000102

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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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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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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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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On spectral quadrature for linear-scaling Density Functional Theory

Chemical Physics Letters ◽

10.1016/j.cplett.2013.08.035 ◽

2013 ◽

Vol 584 ◽

pp. 182-187 ◽

Cited By ~ 15

Author(s):

Phanish Suryanarayana

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Linear Scaling ◽

Functional Theory

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Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory

10.1007/978-3-319-00339-9 ◽

2013 ◽

Cited By ~ 1

Author(s):

Laura Ratcliff

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Absorption Spectra ◽

Density Functional ◽

Linear Scaling ◽

Optical Absorption Spectra ◽

Functional Theory

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Hybrid MPI and OpenMP parallel implementation of large-scale linear-response time-dependent density functional theory with plane-wave basis set

Electronic Structure ◽

10.1088/2516-1075/abfd1f ◽

2021 ◽

Author(s):

Lingyun Wan ◽

Xiaofeng Liu ◽

Jie Liu ◽

Xinming Qin ◽

Wei Hu ◽

...

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Linear Response ◽

Density Functional ◽

Large Scale ◽

Parallel Implementation ◽

Time Dependent ◽

Basis Set ◽

Functional Theory ◽

Dependent Density

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