Literature DB >> 23086457

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

Paul W Ayers1.   

Abstract

For systems of electrons bound by potentials that decay faster than 1/r asymptotically, the density per particle determines the number of electrons and therefore the electron density. The density per particle, commonly called the shape function, can thus be used as the fundamental descriptor of systems with rapidly decaying external potentials. This result is analogous to a result that is known for Coulomb potentials. Possible extensions of the result to include broader classes of external potentials and alternative density-like descriptors are discussed.

Mesh:

Year:  2012        PMID: 23086457     DOI: 10.1007/s00894-012-1608-8

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  11 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.  On the importance of the "density per particle" (shape function) in the density functional theory.

Authors:  F De Proft; P W Ayers; K D Sen; P Geerlings
Journal:  J Chem Phys       Date:  2004-06-01       Impact factor: 3.488

3.  Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential.

Authors:  Xavier Andrade; Alán Aspuru-Guzik
Journal:  Phys Rev Lett       Date:  2011-10-28       Impact factor: 9.161

4.  How ambiguous is the local kinetic energy?

Authors:  James S M Anderson; Paul W Ayers; Juan I Rodriguez Hernandez
Journal:  J Phys Chem A       Date:  2010-08-26       Impact factor: 2.781

5.  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

6.  Alternatives to the electron density for describing Coulomb systems.

Authors:  Paul W Ayers; Agnes Nagy
Journal:  J Chem Phys       Date:  2007-04-14       Impact factor: 3.488

7.  Quantum similarity study of atomic density functions: insights from information theory and the role of relativistic effects.

Authors:  A Borgoo; M Godefroid; P Indelicato; F De Proft; P Geerlings
Journal:  J Chem Phys       Date:  2007-01-28       Impact factor: 3.488

8.  Exact ionization potentials from wavefunction asymptotics: the extended Koopmans' theorem, revisited.

Authors:  Diederik Vanfleteren; Dimitri Van Neck; Paul W Ayers; Robert C Morrison; Patrick Bultinck
Journal:  J Chem Phys       Date:  2009-05-21       Impact factor: 3.488

9.  Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues.

Authors: 
Journal:  Phys Rev B Condens Matter       Date:  1985-03-15

10.  Transcription of ground-state density-functional theory into a local thermodynamics.

Authors:  S K Ghosh; M Berkowitz; R G Parr
Journal:  Proc Natl Acad Sci U S A       Date:  1984-12       Impact factor: 11.205

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.