Literature DB >> 16592857

Asymptotic behavior of atomic and molecular wave functions.

J Katriel1, E R Davidson.   

Abstract

The asymptotic form of bound-state wave functions is derived by analytic continuation of asymptotic scattering-state wave functions. The result is also regorously derived by using an approach that is independent of scattering theory. One aspect of the result is that the N electron wave function becomes the lowest accessible exact wave function for the remaining N - 1 electrons when one electron is far away from all the nuclei. This shows that the recently developed extended Koopmans' procedures are in principle exact for the first ionization energy.

Year:  1980        PMID: 16592857      PMCID: PMC349851          DOI: 10.1073/pnas.77.8.4403

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


  7 in total

1.  Density per particle as a descriptor of Coulombic systems.

Authors:  P W Ayers
Journal:  Proc Natl Acad Sci U S A       Date:  2000-02-29       Impact factor: 11.205

2.  An atomic kinetic energy functional with full Weizsacker correction.

Authors:  P K Acharya; L J Bartolotti; S B Sears; R G Parr
Journal:  Proc Natl Acad Sci U S A       Date:  1980-12       Impact factor: 11.205

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.  Exact exchange-correlation potential of an ionic Hubbard model with a free surface.

Authors:  V Brosco; Z-J Ying; J Lorenzana
Journal:  Sci Rep       Date:  2013       Impact factor: 4.379

Review 5.  Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.

Authors:  Rebecca Sure; Jan Gerit Brandenburg; Stefan Grimme
Journal:  ChemistryOpen       Date:  2015-11-25       Impact factor: 2.911

6.  Meta-Local Density Functionals: A New Rung on Jacob's Ladder.

Authors:  Susi Lehtola; Miguel A L Marques
Journal:  J Chem Theory Comput       Date:  2021-01-27       Impact factor: 6.006

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

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

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