A linear scaling method for Hartree–Fock exchange calculations of large molecules

John C. Burant; Gustavo E. Scuseria; Michael J. Frisch

doi:10.1063/1.472627

A linear scaling method for Hartree–Fock exchange calculations of large molecules

The Journal of Chemical Physics ◽

10.1063/1.472627 ◽

1996 ◽

Vol 105 (19) ◽

pp. 8969-8972 ◽

Cited By ~ 158

Author(s):

John C. Burant ◽

Gustavo E. Scuseria ◽

Michael J. Frisch

Keyword(s):

Linear Scaling ◽

Scaling Method ◽

Large Molecules ◽

Hartree Fock

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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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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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Cover Picture: Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method (Angew. Chem. Int. Ed. 34/2004)

Angewandte Chemie International Edition ◽

10.1002/anie.200490114 ◽

2004 ◽

Vol 43 (34) ◽

pp. 4379-4379

Author(s):

Christian Ochsenfeld ◽

Jörg Kussmann ◽

Felix Koziol

Keyword(s):

Ab Initio ◽

Nmr Spectra ◽

Linear Scaling ◽

Scaling Method ◽

Molecular Systems

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Hartree-Fock Pathology and Large Molecules

Understanding Molecular Properties ◽

10.1007/978-94-009-3781-9_33 ◽

1987 ◽

pp. 511-519 ◽

Cited By ~ 3

Author(s):

Jean-Louis Calais ◽

Joseph Delhalle

Keyword(s):

Large Molecules ◽

Hartree Fock

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ChemInform Abstract: AB INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS, UNRESTRICTED HARTREE-FOCK CALCULATIONS ON THE LOW-LYING STATES OF FORMALDEHYDE AND ITS RADICAL IONS

Chemischer Informationsdienst ◽

10.1002/chin.197511095 ◽

1975 ◽

Vol 6 (11) ◽

pp. no-no

Author(s):

TIMOTHY D. DAVIS ◽

GERALD M. MAGGIORA ◽

RALPH E. CHRISTOFFERSEN

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Radical Ions ◽

Molecular Fragments ◽

Large Molecules ◽

Hartree Fock

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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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Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

The Journal of Physical Chemistry Letters ◽

10.1021/jz5002506 ◽

2014 ◽

Vol 5 (6) ◽

pp. 953-958 ◽

Cited By ~ 18

Author(s):

Filippo Lipparini ◽

Louis Lagardère ◽

Giovanni Scalmani ◽

Benjamin Stamm ◽

Eric Cancès ◽

...

Keyword(s):

Linear Scaling ◽

Quantum Calculations ◽

Continuum Approach ◽

Large Molecules

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Ab initio calculations on large molecules using molecular fragments. Unrestricted Hartree-Fock calculations of the low-lying states of formaldehyde and its radical ions

Journal of the American Chemical Society ◽

10.1021/ja00833a007 ◽

1974 ◽

Vol 96 (26) ◽

pp. 7878-7887 ◽

Cited By ~ 11

Author(s):

Timothy D. Davis ◽

Gerald M. Maggiora ◽

Ralph E. Christoffersen

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Radical Ions ◽

Molecular Fragments ◽

Large Molecules ◽

Hartree Fock

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An improved localized molecular-orbital assembler approach for Hartree–Fock calculations of general large molecules

Chemical Physics Letters ◽

10.1016/j.cplett.2012.05.004 ◽

2012 ◽

Vol 539-540 ◽

pp. 186-190 ◽

Cited By ~ 3

Author(s):

Yang Guo ◽

Wei Li ◽

Shuhua Li

Keyword(s):

Molecular Orbital ◽

Large Molecules ◽

Hartree Fock

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Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

The Journal of Chemical Physics ◽

10.1063/1.2347713 ◽

2006 ◽

Vol 125 (10) ◽

pp. 104103 ◽

Cited By ~ 156

Author(s):

Artur F. Izmaylov ◽

Gustavo E. Scuseria ◽

Michael J. Frisch

Keyword(s):

Short Range ◽

Periodic Systems ◽

Large Molecules ◽

Hartree Fock

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