Explicitly correlated divide-and-conquer-type electronic structure calculations based on two-electron reduced density matrices

The Journal of Chemical Physics ◽

10.1063/1.1581251 ◽

2003 ◽

Vol 119 (3) ◽

pp. 1320-1328 ◽

Author(s):

Benjamin G. Janesko ◽

David Yaron

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Divide And Conquer ◽

Density Matrices ◽

Reduced Density Matrices ◽

Explicitly Correlated ◽

Reduced Density ◽

Structure Calculations

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VARIATIONAL APPROACH TO ELECTRONIC STRUCTURE CALCULATIONS ON SECOND-ORDER REDUCED DENSITY MATRICES AND THE N-REPRESENTABILITY PROBLEM

Complex Quantum Systems - Lecture Notes Series, Institute for Mathematical Sciences, National University of Singapore ◽

10.1142/9789814460156_0005 ◽

2013 ◽

pp. 163-194 ◽

Author(s):

Maho Nakata ◽

Mituhiro Fukuda ◽

Katsuki Fujisawa

Keyword(s):

Electronic Structure ◽

Variational Approach ◽

Electronic Structure Calculations ◽

Second Order ◽

Density Matrices ◽

Reduced Density Matrices ◽

Reduced Density ◽

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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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 ◽

Author(s):

A. Holas

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Linear Scaling ◽

Density Matrices ◽

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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Comment on: “Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations” [Chem. Phys. Lett. 340 (2001) 552–558]

Chemical Physics Letters ◽

10.1016/s0009-2614(02)00160-4 ◽

2002 ◽

Vol 354 (5-6) ◽

pp. 527-528 ◽

Author(s):

S. Habershon ◽

F.R. Manby

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Chem Phys ◽

Linear Scaling ◽

Density Matrices ◽

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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Construction of explicitly correlated one-electron reduced density matrices

The Journal of Chemical Physics ◽

10.1063/5.0031195 ◽

2020 ◽

Vol 153 (22) ◽

pp. 224109

Author(s):

Jerzy Cioslowski

Keyword(s):

Density Matrices ◽

Reduced Density Matrices ◽

Explicitly Correlated ◽

Reduced Density

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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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Explicitly-correlated Gaussian geminals in electronic structure calculations

Molecular Physics ◽

10.1080/00268976.2010.522206 ◽

2010 ◽

Vol 108 (21-23) ◽

pp. 3091-3103 ◽

Author(s):

Krzysztof Szalewicz ◽

Bogumił Jeziorski

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Explicitly Correlated ◽

Structure Calculations

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