Direct calculation of the one-electron density matrix for closed-shell systems

The Journal of Chemical Physics ◽

10.1063/1.1290015 ◽

2000 ◽

Vol 113 (13) ◽

pp. 5179 ◽

Author(s):

Osamu Matsuoka ◽

Takaharu Matsufuji ◽

Tatsuji Sano

Keyword(s):

Density Matrix ◽

Electron Density ◽

Direct Calculation ◽

Closed Shell ◽

Electron Density Matrix ◽

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Properties of Aromaticity Indices Based on the One-Electron Density Matrix†

The Journal of Physical Chemistry A ◽

10.1021/jp0716132 ◽

2007 ◽

Vol 111 (28) ◽

pp. 6521-6525 ◽

Author(s):

Jerzy Cioslowski ◽

Eduard Matito ◽

Miquel Solà

Keyword(s):

Density Matrix ◽

Electron Density ◽

Electron Density Matrix ◽

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Fourier–Legendre expansion of the one-electron density matrix of ground-state two-electron atoms

The Journal of Chemical Physics ◽

10.1063/1.2981526 ◽

2008 ◽

Vol 129 (12) ◽

pp. 124117 ◽

Author(s):

Sébastien Ragot ◽

María Belén Ruiz

Keyword(s):

Density Matrix ◽

Electron Density ◽

Ground State ◽

Electron Density Matrix ◽

The One ◽

Legendre Expansion

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Chemistry and the near-sighted nature of the one-electron density matrix

International Journal of Quantum Chemistry ◽

10.1002/qua.560560427 ◽

1995 ◽

Vol 56 (4) ◽

pp. 409-419 ◽

Author(s):

Richard F. W. Bader

Keyword(s):

Density Matrix ◽

Electron Density ◽

Electron Density Matrix ◽

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Idempotency-Conserving Iteration Scheme for the One-Electron Density Matrix

Physical Review Letters ◽

10.1103/physrevlett.95.013002 ◽

2005 ◽

Vol 95 (1) ◽

Author(s):

Dóra Kőhalmi ◽

Ágnes Szabados ◽

Péter Surján

Keyword(s):

Density Matrix ◽

Electron Density ◽

Iteration Scheme ◽

Electron Density Matrix ◽

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On the Prospective Use of the One-Electron Density Matrix as a Test of the Quality of Post-Hartree–Fock Schemes for Crystals

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2006.220.7.913 ◽

2006 ◽

Vol 220 (7_2006) ◽

pp. 913-926 ◽

Author(s):

Cesare Pisani ◽

Silvia Casassa ◽

Lorenzo Maschio

Keyword(s):

Density Matrix ◽

Electron Density ◽

Hartree Fock ◽

Electron Density Matrix ◽

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On the Chemical Interpretation of the One-Electron Density Matrix of Some Ionic Solids: LiH, LiF, and LiFHF

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19971010103 ◽

1997 ◽

Vol 101 (1) ◽

pp. 11-22 ◽

Author(s):

Tanja Asthalter ◽

Wolf Weyrich

Keyword(s):

Density Matrix ◽

Electron Density ◽

Electron Density Matrix ◽

Ionic Solids ◽

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Optimization of the one-electron density matrix

Theoretical and Experimental Chemistry ◽

10.1007/bf00525166 ◽

1977 ◽

Vol 12 (5) ◽

pp. 453-457

Author(s):

S. G. Semenov

Keyword(s):

Density Matrix ◽

Electron Density ◽

Electron Density Matrix ◽

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Directional Compton profiles, X-ray scattering factors and the one-electron density matrix for diamond, silicon and germanium

Acta Crystallographica Section A ◽

10.1107/s0567739479002126 ◽

1979 ◽

Vol 35 (6) ◽

pp. 953-957 ◽

Author(s):

W. Schulke ◽

B. Kramer

Keyword(s):

Density Matrix ◽

Electron Density ◽

X Ray ◽

X Ray Scattering ◽

Electron Density Matrix ◽

Silicon And Germanium ◽

The One ◽

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A novel extremely localized molecular orbitals based technique for the one-electron density matrix computation

Chemical Physics Letters ◽

10.1016/j.cplett.2005.09.011 ◽

2005 ◽

Vol 415 (4-6) ◽

pp. 256-260 ◽

Author(s):

Alessandro Genoni ◽

Michela Ghitti ◽

Stefano Pieraccini ◽

Maurizio Sironi

Keyword(s):

Density Matrix ◽

Electron Density ◽

Molecular Orbitals ◽

Matrix Computation ◽

Localized Molecular Orbitals ◽

Electron Density Matrix ◽

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Total energies of alkanes in terms of through-space and through-bond interactions. Analysis of the one-electron density matrix

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)90223-8 ◽

1998 ◽

Vol 430 ◽

pp. 97-104 ◽

Author(s):

V. Gineityte

Keyword(s):

Density Matrix ◽

Electron Density ◽

Electron Density Matrix ◽

Total Energies ◽

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