Efficient Linear-Scaling Density Functional Theory for Molecular Systems

Rustam Z. Khaliullin; Joost VandeVondele; Jürg Hutter

doi:10.1021/ct400595k

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

Journal of Chemical Theory and Computation ◽

10.1021/ct400595k ◽

2013 ◽

Vol 9 (10) ◽

pp. 4421-4427 ◽

Cited By ~ 21

Author(s):

Rustam Z. Khaliullin ◽

Joost VandeVondele ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Linear Scaling ◽

Functional Theory ◽

Molecular Systems

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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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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

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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Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems

The Journal of Chemical Physics ◽

10.1063/1.4887087 ◽

2014 ◽

Vol 141 (2) ◽

pp. 024112 ◽

Cited By ~ 30

Author(s):

Michael Filatov ◽

Miquel Huix-Rotllant

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Linear Response ◽

Density Functional ◽

Functional Theory ◽

Molecular Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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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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Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory

Computational Methods for Large Systems ◽

10.1002/9780470930779.ch14 ◽

2011 ◽

pp. 475-491

Author(s):

Hideo Sekino ◽

Akihide Miyazaki ◽

Jong-Won Song ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Molecular Systems

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Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains

Computer Physics Communications ◽

10.1016/j.cpc.2012.03.004 ◽

2012 ◽

Vol 183 (8) ◽

pp. 1664-1673 ◽

Cited By ~ 18

Author(s):

Nobuko Ohba ◽

Shuji Ogata ◽

Takahisa Kouno ◽

Tomoyuki Tamura ◽

Ryo Kobayashi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Real Space ◽

Linear Scaling ◽

Functional Theory ◽

Space Density ◽

Overlapping Domains

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Linear Scaling Constrained Density Functional Theory in CONQUEST

Journal of Chemical Theory and Computation ◽

10.1021/ct100601n ◽

2011 ◽

Vol 7 (4) ◽

pp. 884-889 ◽

Cited By ~ 27

Author(s):

Alex M. P. Sena ◽

Tsuyoshi Miyazaki ◽

David R. Bowler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

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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Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.2749509 ◽

2007 ◽

Vol 127 (5) ◽

pp. 054103 ◽

Cited By ~ 76

Author(s):

Jörg Kussmann ◽

Christian Ochsenfeld

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shifts ◽

Linear Scaling ◽

Scaling Method ◽

Functional Theory ◽

Atomic Orbitals ◽

Hartree Fock

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