Inside story?some scientific reminiscences

McWeeny, R.

doi:10.1002/(sici)1097-461x(1996)60:1<3::aid-qua1>3.0.co;2-0

Int. J. Quantum Chem.

1996

DOI: 10.1002/(sici)1097-461x(1996)60:1<3::aid-qua1>3.0.co;2-0

|View full text |Cite

Inside story?some scientific reminiscences

R. McWeeny

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

1996

2003

Publication Types

Select...

Article2

Relationship

Self Cite0

Independent2

Authors

Journals

Cited by 2 publications

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Momentum and position space densities in many-electron systems

March

1996

Int. J. Quantum Chem.

View full text Add to dashboard Cite

rnMotivated by McWeeny's pioneering work on the solution of the Schrodinger equation in momentum space and his early treatment of X-ray scattering factors from the electron distribution p(r) in both isolated and bonded atoms, the relation between momentum space moments ( p") and p(r) is first developed semiclassically, as in the forerunner of density functional theory, the Thomas-Fermi method. The relation between ( p) and the Dirac-Slater exchange energy prompts the treatment of an exact nonlocal relation between kinetic and exchange energies in Hartree-Fock theory. The Hiller-Sucher-Feinberg identity serves then to introduce the differential form of the virial theorem in a many-electron system. Following very recent work of Holas and March, this is used to obtain the exact exchange-correlation potential as a path integral expressed in terms of low-order density matrices.

show abstract

Momentum and position space densities in many-electron systems

March

1996

Int. J. Quantum Chem.

View full text Add to dashboard Cite

show abstract

Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)R30°–Cl, and Ni(111)(2×2)–K

Doll

2003

Surface Science

View full text Add to dashboard Cite

Nickel bulk, the low index surfaces and the adsorbate systems Ni(111) ( √ 3 × √ 3)R30 • -Cl, and Ni(111)(2 × 2)-K are studied with gradient corrected density functional calculations. It is demonstrated that an approach based on Gaussian type orbitals is capable of describing these systems. The preferred adsorption sites and geometries are in good agreement with the experiments. Compared to non-magnetic substrates, there does not appear to be a huge difference concerning the structural data and charge distribution. The magnetic moment of the nickel atoms closest to the adsorbate is reduced, and oscillations of the magnetic moments within the first few layers are observed in the case of chlorine as an adsorbate. The trends observed for the Mulliken populations of the adsorbates are consistent with changes in the core levels.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Inside story?some scientific reminiscences

Cited by 2 publications

References 74 publications

Momentum and position space densities in many-electron systems

Momentum and position space densities in many-electron systems

Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)R30°–Cl, and Ni(111)(2×2)–K

Contact Info

Product

Resources

About