Assessment of density matrix methods for linear scaling electronic structure calculations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/23/7/075502 ◽

2011 ◽

Vol 23 (7) ◽

pp. 075502 ◽

Author(s):

Elias Rudberg ◽

Emanuel H Rubensson

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Matrix Methods ◽

Structure Calculations

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GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems

Journal of Molecular Modeling ◽

10.1007/s00894-020-04571-6 ◽

2020 ◽

Vol 26 (11) ◽

Author(s):

Julio Daniel Carvalho Maia ◽

Lucidio dos Anjos Formiga Cabral ◽

Gerd Bruno Rocha

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Matrix Methods ◽

Molecular Systems ◽

Gpu Algorithms ◽

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 ◽

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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A perspective on the density matrix purification for linear scaling electronic structure calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.25048 ◽

2015 ◽

Vol 116 (8) ◽

pp. 563-568 ◽

Author(s):

Jaehoon Kim ◽

Yousung Jung

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

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Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations

The Journal of Chemical Physics ◽

10.1063/1.473579 ◽

1997 ◽

Vol 106 (13) ◽

pp. 5569-5577 ◽

Author(s):

John M. Millam ◽

Gustavo E. Scuseria

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Conjugate Gradient ◽

First Principles ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Gradient Density ◽

Structure Calculations

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Corrigendum: A perspective on the density matrix purification for linear scaling electronic structure calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.25305 ◽

2016 ◽

Vol 116 (24) ◽

pp. 1898-1898

Author(s):

Jaehoon Kim ◽

Yousung Jung

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

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 ◽

Author(s):

G. Galli

Keyword(s):

Electronic Structure ◽

Large Scale ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Scaling Methods ◽

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 ◽

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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Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00939 ◽

2019 ◽

Vol 16 (1) ◽

pp. 130-140 ◽

Author(s):

Hung Q. Pham ◽

Matthew R. Hermes ◽

Laura Gagliardi

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Embedding Theory ◽

Matrix Embedding ◽

Structure Calculations

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Methods for Electronic Structure Calculations: Overview from a Reduced-Density-Matrix Point of View

10.1002/chin.200509292 ◽

2005 ◽

Vol 36 (9) ◽

Author(s):

P. Ziesche ◽

F. Tasnadi

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Point Of View ◽

Reduced Density Matrix ◽

Reduced Density ◽

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) ◽

Author(s):

Florian R. Krajewski ◽

Michele Parrinello

Keyword(s):

Electronic Structure ◽

Statistical Mechanics ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Structure Calculations

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