Abstract
A numerical method to analyze the topology of the electronic density regardless of how it was obtained (analytically or numerically) was implemented for the Extreme 94 program. The method allows the study of a complex system by density functional theory where the electronic correlation is important, regardless of the kind of basis set used, and allows the analysis of the resulting charge density with the topological theory of Bader.
Keywords
Density functional theoryTopology (electrical circuits)Charge densityCharge (physics)Basis (linear algebra)Set (abstract data type)Orbital-free density functional theoryStatistical physicsElectronic densityTopological quantum numberPhysicsComputer scienceMathematicsTime-dependent density functional theoryQuantum mechanicsGeometry
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Publication Info
- Year
- 1997
- Type
- article
- Volume
- 101
- Issue
- 37
- Pages
- 6976-6982
- Citations
- 16
- Access
- Closed
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Cite This
Yosslen Aray,
J. Rodrı́guez Fernández,
Juan Rivero
(1997).
Numerical Determination of the Topological Properties of the Electronic Charge Density in Molecules and Solids Using Density Functional Theory.
The Journal of Physical Chemistry A
, 101
(37)
, 6976-6982.
https://doi.org/10.1021/jp971325d
Identifiers
- DOI
- 10.1021/jp971325d