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

Jörg Kussmann; Christian Ochsenfeld

doi:10.1063/1.2794033

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 ◽

Cited By ~ 48

Author(s):

Jörg Kussmann ◽

Christian Ochsenfeld

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Linear Scaling ◽

Third Order ◽

Functional Theory ◽

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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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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Linear-scaling density-functional-theory technique: The density-matrix approach

Physical Review B ◽

10.1103/physrevb.53.7147 ◽

1996 ◽

Vol 53 (11) ◽

pp. 7147-7157 ◽

Cited By ~ 122

Author(s):

E. Hernández ◽

M. J. Gillan ◽

C. M. Goringe

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Linear Scaling ◽

Matrix Approach ◽

Functional Theory ◽

Theory Technique

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Comparison of two genres for linear scaling in density functional theory: Purification and density matrix minimization methods

The Journal of Chemical Physics ◽

10.1063/1.1853378 ◽

2005 ◽

Vol 122 (8) ◽

pp. 084114 ◽

Cited By ~ 22

Author(s):

Daniel K. Jordan ◽

David A. Mazziotti

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Linear Scaling ◽

Functional Theory ◽

Minimization Methods

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Obtaining Hartree–Fock and density functional theory doubly excited states with Car–Parrinello density matrix search

The Journal of Chemical Physics ◽

10.1063/1.3266564 ◽

2009 ◽

Vol 131 (20) ◽

pp. 204101 ◽

Cited By ~ 6

Author(s):

Wenkel Liang ◽

Christine M. Isborn ◽

Xiaosong Li

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Excited States ◽

Density Functional ◽

Functional Theory ◽

Doubly Excited States ◽

Hartree Fock ◽

Doubly Excited

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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 ◽

Cited By ~ 67

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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Failure of density-matrix minimization methods for linear-scaling density-functional theory using the Kohn penalty-functional

Solid State Communications ◽

10.1016/s0038-1098(98)00458-x ◽

1998 ◽

Vol 108 (10) ◽

pp. 737-741 ◽

Cited By ~ 12

Author(s):

P.D. Haynes ◽

M.C. Payne

Keyword(s):

Density Functional Theory ◽

Density Matrix ◽

Density Functional ◽

Linear Scaling ◽

Functional Theory ◽

Minimization Methods

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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 ◽

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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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 ◽

Cited By ~ 20

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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