Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

Chandra Saravanan; Yihan Shao; Roi Baer; Philip N. Ross; Martin Head-Gordon

doi:10.1002/jcc.10224

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

Journal of Computational Chemistry ◽

10.1002/jcc.10224 ◽

2003 ◽

Vol 24 (5) ◽

pp. 618-622 ◽

Cited By ~ 47

Author(s):

Chandra Saravanan ◽

Yihan Shao ◽

Roi Baer ◽

Philip N. Ross ◽

Martin Head-Gordon

Keyword(s):

Electronic Structure ◽

Sparse Matrix ◽

Electronic Structure Calculations ◽

Basis Set ◽

Linear Scaling ◽

Structure Calculations

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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 ◽

Cited By ~ 38

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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Systematic sparse matrix error control for linear scaling electronic structure calculations

Journal of Computational Chemistry ◽

10.1002/jcc.20315 ◽

2005 ◽

Vol 26 (15) ◽

pp. 1628-1637 ◽

Cited By ~ 31

Author(s):

Emanuel H. Rubensson ◽

Paweł Sałek

Keyword(s):

Electronic Structure ◽

Error Control ◽

Sparse Matrix ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

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Linear scaling electronic structure calculations with numerical atomic basis set

International Reviews in Physical Chemistry ◽

10.1080/0144235x.2010.520454 ◽

2010 ◽

Vol 29 (4) ◽

pp. 665-691 ◽

Cited By ~ 14

Author(s):

Honghui Shang ◽

Hongjun Xiang ◽

Zhenyu Li ◽

Jinlong Yang

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Set ◽

Linear Scaling ◽

Structure Calculations

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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 ◽

Cited By ~ 32

Author(s):

G. Galli

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Scaling Methods ◽

Structure Calculations

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A novel Gaussian-Sinc mixed basis set for electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.4928577 ◽

2015 ◽

Vol 143 (6) ◽

pp. 064108 ◽

Cited By ~ 9

Author(s):

Jonathan L. Jerke ◽

Young Lee ◽

C. J. Tymczak

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Set ◽

Structure Calculations

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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 ◽

Cited By ~ 41

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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Optimal basis set for electronic structure calculations in periodic systems

Physical Review B ◽

10.1103/physrevb.62.15499 ◽

2000 ◽

Vol 62 (23) ◽

pp. 15499-15504 ◽

Cited By ~ 3

Author(s):

Sandro Scandolo ◽

Jorge Kohanoff

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Set ◽

Periodic Systems ◽

Optimal Basis ◽

Structure Calculations

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On ‘infinite basis set limits’ in molecular electronic structure calculations

Computers & Chemistry ◽

10.1016/s0097-8485(00)00094-2 ◽

2001 ◽

Vol 25 (1) ◽

pp. 109-115 ◽

Cited By ~ 2

Author(s):

S. Wilson ◽

D. Moncrieff

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Basis Set ◽

Molecular Electronic ◽

Infinite Basis ◽

Molecular Electronic Structure ◽

Structure Calculations

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Linear scaling electronic structure calculations and accurate statistical mechanics sampling with noisy forces

Physical Review B ◽

10.1103/physrevb.73.041105 ◽

2006 ◽

Vol 73 (4) ◽

Cited By ~ 31

Author(s):

Florian R. Krajewski ◽

Michele Parrinello

Keyword(s):

Electronic Structure ◽

Statistical Mechanics ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

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Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00409-2 ◽

2001 ◽

Vol 340 (5-6) ◽

pp. 552-558 ◽

Cited By ~ 46

Author(s):

A. Holas

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Density Matrices ◽

Structure Calculations

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