Literature DB >> 10688883

Density per particle as a descriptor of Coulombic systems.

P W Ayers1.   

Abstract

It is shown that for finite Coulombic systems the density per particle, final sigma identical with rho/N, determines the value of any observable quantity. The associated variational principle is derived.

Year:  2000        PMID： 10688883      PMCID： PMC15736          DOI： 10.1073/pnas.040539297

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN： 0027-8424            Impact factor:   11.205


  3 in total

1.  Asymptotic behavior of atomic and molecular wave functions.

Authors:  J Katriel; E R Davidson
Journal:  Proc Natl Acad Sci U S A       Date:  1980-08       Impact factor: 11.205

2.  Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem.

Authors:  M Levy
Journal:  Proc Natl Acad Sci U S A       Date:  1979-12       Impact factor: 11.205

3.  Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms.

Authors: 
Journal:  Phys Rev A Gen Phys       Date:  1985-10
  3 in total
  4 in total

1.  Information theory, atoms in molecules, and molecular similarity.

Authors:  R F Nalewajski; R G Parr
Journal:  Proc Natl Acad Sci U S A       Date:  2000-08-01       Impact factor: 11.205

2.  Shape entropy's response to molecular ionization.

Authors:  K Pineda-Urbina; R D Guerrero; A Reyes; Z Gómez-Sandoval; R Flores-Moreno
Journal:  J Mol Model       Date:  2013-01-06       Impact factor: 1.810

3.  The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.

Authors:  Paul W Ayers
Journal:  J Mol Model       Date:  2012-10-20       Impact factor: 1.810

4.  Koopmans' analysis of chemical hardness with spectral-like resolution.

Authors:  Mihai V Putz
Journal:  ScientificWorldJournal       Date:  2013-07-18
  4 in total

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