BestN-term approximation in electronic structure calculations I. One-electron reduced density matrix

ESAIM Mathematical Modelling and Numerical Analysis ◽

10.1051/m2an:2006007 ◽

2006 ◽

Vol 40 (1) ◽

pp. 49-61 ◽

Author(s):

Heinz-Jürgen Flad ◽

Wolfgang Hackbusch ◽

Reinhold Schneider

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Electronic Structure Calculations ◽

Reduced Density Matrix ◽

Reduced Density ◽

Structure Calculations ◽

Term Approximation

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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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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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The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions

The Journal of Chemical Physics ◽

10.1063/1.1636721 ◽

2004 ◽

Vol 120 (5) ◽

pp. 2095-2104 ◽

Author(s):

Zhengji Zhao ◽

Bastiaan J. Braams ◽

Mituhiro Fukuda ◽

Michael L. Overton ◽

Jerome K. Percus

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Matrix Method ◽

Electronic Structure Calculations ◽

Reduced Density Matrix ◽

Reduced Density ◽

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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Reduced density matrix sampling: Self-consistent embedding and multiscale electronic structure on current generation quantum computers

Physical Review Research ◽

10.1103/physrevresearch.3.033230 ◽

2021 ◽

Vol 3 (3) ◽

Author(s):

Jules Tilly ◽

P. V. Sriluckshmy ◽

Akashkumar Patel ◽

Enrico Fontana ◽

Ivan Rungger ◽

...

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Reduced Density Matrix ◽

Quantum Computers ◽

Current Generation ◽

Matrix Sampling ◽

Self Consistent ◽

Reduced Density

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The Electronic Structure of Crystalline Lithium Hydride - A Reduced Density Matrix Approach

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19920961145 ◽

1992 ◽

Vol 96 (11) ◽

pp. 1747-1755 ◽

Author(s):

Tanja Asthalter ◽

Wolf Weyrich

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Lithium Hydride ◽

Reduced Density Matrix ◽

Matrix Approach ◽

Reduced Density

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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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N-representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method

The Journal of Chemical Physics ◽

10.1063/1.4902757 ◽

2014 ◽

Vol 141 (21) ◽

pp. 214104 ◽

Author(s):

David B. Jeffcoat ◽

A. Eugene DePrince

Keyword(s):

Electronic Structure ◽

Density Matrix ◽

Real Time ◽

Time Dependent ◽

Reduced Density Matrix ◽

Reduced Density

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BestN-term approximation in electronic structure calculations. II. Jastrow factors

ESAIM Mathematical Modelling and Numerical Analysis ◽

10.1051/m2an:2007016 ◽

2007 ◽

Vol 41 (2) ◽

pp. 261-279 ◽

Author(s):

Heinz-Jürgen Flad ◽

Wolfgang Hackbusch ◽

Reinhold Schneider

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Term Approximation

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