A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules

The Journal of Chemical Physics ◽

10.1063/1.470549 ◽

1995 ◽

Vol 103 (13) ◽

pp. 5674-5678 ◽

Author(s):

Weitao Yang ◽

Tai‐Sung Lee

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Divide And Conquer ◽

Large Molecules ◽

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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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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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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The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

10.2172/1038199 ◽

2012 ◽

Author(s):

Jon R. Tucker ◽

Rudolph J. Magyar

Keyword(s):

Electronic Structure ◽

Energetic Materials ◽

Electronic Structure Calculations ◽

Divide And Conquer ◽

Quantum Electronic ◽

Structure Calculations

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Methods for electronic-structure calculations: Overview from a reduced-density-matrix point of view

International Journal of Quantum Chemistry ◽

10.1002/qua.20129 ◽

2004 ◽

Vol 100 (4) ◽

pp. 495-508 ◽

Author(s):

P. Ziesche ◽

F. Tasnádi

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Point Of View ◽

Reduced Density Matrix ◽

Reduced Density ◽

Structure Calculations

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How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method

Physical Chemistry Chemical Physics ◽

10.1039/c2cp40153c ◽

2012 ◽

Vol 14 (21) ◽

pp. 7629 ◽

Author(s):

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Divide And Conquer ◽

Linear Scaling ◽

Structure Calculations

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Frozen density matrix approach for electronic structure calculations

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)69:3<397::aid-qua17>3.0.co;2-# ◽

1998 ◽

Vol 69 (3) ◽

pp. 397-404 ◽

Author(s):

Tai-Sung Lee ◽

Weitao Yang

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Matrix Approach ◽

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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Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification

The Journal of Chemical Physics ◽

10.1063/1.2913072 ◽

2008 ◽

Vol 128 (17) ◽

pp. 176101 ◽

Author(s):

Emanuel H. Rubensson ◽

Sara Zahedi

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Structure Calculations

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New Methods For Electronic Structure Calculations on Large Molecules

Annual Review of Physical Chemistry ◽

10.1146/annurev.pc.42.100191.002013 ◽

1991 ◽

Vol 42 (1) ◽

pp. 341-367 ◽

Author(s):

R A Friesner

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Large Molecules ◽

New Methods ◽

Structure Calculations

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