Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix method

The Journal of Chemical Physics ◽

10.1063/1.3116789 ◽

2009 ◽

Vol 130 (16) ◽

pp. 164109 ◽

Author(s):

A. Eugene DePrince ◽

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Matrix Method ◽

Electronic States ◽

Reduced Density Matrix ◽

Molecular Electronic ◽

Reduced Density

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Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method

The Journal of Chemical Physics ◽

10.1063/1.4811202 ◽

2013 ◽

Vol 138 (24) ◽

pp. 244102 ◽

Author(s):

Andrew M. Sand ◽

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Molecular Orbital ◽

Ground State ◽

Matrix Method ◽

Reduced Density Matrix ◽

Reduced Density ◽

Ground State Energies

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Unraveling the Band Gap Trend in the Narrowest Graphene Nanoribbons from the Spin-Adapted Excited-Spectra Reduced Density Matrix Method

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b01627 ◽

2019 ◽

Vol 123 (23) ◽

pp. 14619-14624 ◽

Author(s):

Shayan Hemmatiyan ◽

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Band Gap ◽

Matrix Method ◽

Graphene Nanoribbons ◽

Reduced Density Matrix ◽

Reduced Density

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Variational reduced-density-matrix method using three-particleN-representability conditions with application to many-electron molecules

Physical Review A ◽

10.1103/physreva.74.032501 ◽

2006 ◽

Vol 74 (3) ◽

Author(s):

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Matrix Method ◽

Reduced Density Matrix ◽

Reduced Density

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Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method

The Journal of Chemical Physics ◽

10.1063/1.4731810 ◽

2012 ◽

Vol 137 (3) ◽

pp. 034107 ◽

Author(s):

Christine A. Schwerdtfeger ◽

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Matrix Method ◽

Arbitrary Spin ◽

Reduced Density Matrix ◽

Spin States ◽

Reduced Density

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Variational reduced density matrix method in the doubly-occupied configuration interaction space using four-particleN-representability conditions: Application to the XXZ model of quantum magnetism

The Journal of Chemical Physics ◽

10.1063/1.5118899 ◽

2019 ◽

Vol 151 (15) ◽

pp. 154104 ◽

Author(s):

A. Rubio-García ◽

J. Dukelsky ◽

D. R. Alcoba ◽

P. Capuzzi ◽

O. B. Oña ◽

...

Keyword(s):

Density Matrix ◽

Configuration Interaction ◽

Matrix Method ◽

Interaction Space ◽

Reduced Density Matrix ◽

Quantum Magnetism ◽

Xxz Model ◽

Reduced Density

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Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method

The Journal of Chemical Physics ◽

10.1063/1.3283052 ◽

2010 ◽

Vol 132 (3) ◽

pp. 034110 ◽

Author(s):

A. Eugene DePrince ◽

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Electron Correlation ◽

Matrix Method ◽

Reduced Density Matrix ◽

Spatial Locality ◽

Reduced Density

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Size extensivity of the variational reduced-density-matrix method

Physical Review A ◽

10.1103/physreva.80.042109 ◽

2009 ◽

Vol 80 (4) ◽

Author(s):

Maho Nakata ◽

Koji Yasuda

Keyword(s):

Density Matrix ◽

Matrix Method ◽

Reduced Density Matrix ◽

Size Extensivity ◽

Reduced Density

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Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems

Physical Review A ◽

10.1103/physreva.79.022504 ◽

2009 ◽

Vol 79 (2) ◽

Author(s):

N. Helbig ◽

N. N. Lathiotakis ◽

E. K. U. Gross

Keyword(s):

Density Matrix ◽

Chemical Potential ◽

Reduced Density Matrix ◽

Functional Theory ◽

Reduced Density

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Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size

The Journal of Physical Chemistry A ◽

10.1021/jp2017192 ◽

2011 ◽

Vol 115 (22) ◽

pp. 5632-5640 ◽

Author(s):

Kenley Pelzer ◽

Loren Greenman ◽

Gergely Gidofalvi ◽

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Strong Correlation ◽

Matrix Method ◽

Reduced Density Matrix ◽

Active Space ◽

Method Effects ◽

Reduced Density

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Variational reduced-density-matrix method for ground-state nuclear motion

Physical Review A ◽

10.1103/physreva.75.013203 ◽

2007 ◽

Vol 75 (1) ◽

Author(s):

Eugene Kamarchik ◽

David A. Mazziotti

Keyword(s):

Density Matrix ◽

Ground State ◽

Matrix Method ◽

Reduced Density Matrix ◽

Nuclear Motion ◽

Reduced Density

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