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 ◽

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 ◽

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 ◽

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A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels

The Journal of Chemical Physics ◽

10.1063/1.2794033 ◽

2007 ◽

Vol 127 (20) ◽

pp. 204103 ◽

Author(s):

Jörg Kussmann ◽

Christian Ochsenfeld

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Linear Scaling ◽

Third Order ◽

Functional Theory ◽

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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 ◽

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 ◽

Author(s):

Chris-Kriton Skylaris ◽

Peter D. Haynes

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Crystalline Silicon ◽

Periodic Systems ◽

Linear Scaling ◽

Functional Theory

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Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00865-4 ◽

2000 ◽

Vol 327 (3-4) ◽

pp. 216-223 ◽

Author(s):

Christian Ochsenfeld

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Linear Scaling ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hartree Fock ◽

Hybrid Density Functional

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density 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 ◽

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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The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method

The Journal of Chemical Physics ◽

10.1063/1.1545778 ◽

2003 ◽

Vol 118 (13) ◽

pp. 5776-5792 ◽

Author(s):

Motoi Tobita ◽

So Hirata ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fast Multipole Method ◽

Two Dimensional ◽

Fast Multipole ◽

Functional Theory ◽

Hartree Fock ◽

Energy Gradient ◽

Multipole Method

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Post–Hartree–Fock MP2 and density functional theory derived structure and vibrations of 1,2-dithiole-2-thione and 1,2-dithiole-3-one

Vibrational Spectroscopy ◽

10.1016/s0924-2031(97)00043-x ◽

1998 ◽

Vol 16 (1) ◽

pp. 77-83 ◽

Author(s):

J. Fabian ◽

K. Herzog

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

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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 ◽

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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