Linear Scaling Method for Phonon Calculations from Electronic Structure

Physical Review Letters ◽

10.1103/physrevlett.75.1324 ◽

1995 ◽

Vol 75 (7) ◽

pp. 1324-1327 ◽

Author(s):

Pablo Ordejón ◽

David A. Drabold ◽

Richard M. Martin ◽

Satoshi Itoh

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽

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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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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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Large-Scale Electronic Structure Calculations Using Linear Scaling Methods

physica status solidi (b) ◽

10.1002/(sici)1521-3951(200001)217:1<231::aid-pssb231>3.0.co;2-i ◽

2000 ◽

Vol 217 (1) ◽

pp. 231-249 ◽

Author(s):

G. Galli

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Scaling Methods ◽

Structure Calculations

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Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials

Challenges and Advances in Computational Chemistry and Physics - Linear-Scaling Techniques in Computational Chemistry and Physics ◽

10.1007/978-90-481-2853-2_9 ◽

2011 ◽

pp. 175-198 ◽

Author(s):

Feng Long Gu ◽

Bernard Kirtman ◽

Yuriko Aoki

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽

Elongation Method

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Parallel sparse matrix multiplication for linear scaling electronic structure calculations

Computer Physics Communications ◽

10.1016/s0010-4655(01)00164-3 ◽

2001 ◽

Vol 137 (2) ◽

pp. 255-273 ◽

Author(s):

D.R. Bowler ◽

T. Miyazaki ◽

M.J. Gillan

Keyword(s):

Electronic Structure ◽

Sparse Matrix ◽

Matrix Multiplication ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

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Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

The Journal of Chemical Physics ◽

10.1063/1.2715568 ◽

2007 ◽

Vol 126 (15) ◽

pp. 154108 ◽

Author(s):

Sonia Coriani ◽

Stinne Høst ◽

Branislav Jansík ◽

Lea Thøgersen ◽

Jeppe Olsen ◽

...

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Linear Scaling ◽

Molecular Response ◽

Response Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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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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Linear-scaling moment-based electronic structure calculation

Physical Review B ◽

10.1103/physrevb.81.153103 ◽

2010 ◽

Vol 81 (15) ◽

Author(s):

T. Qin

Keyword(s):

Electronic Structure ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

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Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.1607961 ◽

2003 ◽

Vol 119 (15) ◽

pp. 7651-7658 ◽

Author(s):

Xiaosong Li ◽

John M. Millam ◽

Gustavo E. Scuseria ◽

Michael J. Frisch ◽

H. Bernhard Schlegel

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Direct Inversion ◽

Structure Calculations

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Comparison of the convergence properties of linear-scaling electronic-structure schemes for nonorthogonal bases

Physical Review B ◽

10.1103/physrevb.62.16412 ◽

2000 ◽

Vol 62 (24) ◽

pp. 16412-16424 ◽

Author(s):

Uwe Stephan

Keyword(s):

Electronic Structure ◽

Linear Scaling ◽

Convergence Properties

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