Self-consistent tight binding model adapted for hydrocarbon systems

DOI10.1080/08927020500044988MaRDI QIDQ5312762zbMATH OpenOpenAlexFDO

Authors D. A. Areshkin, O. A. Shenderova, J. D. Schall, D. W. Brenner

Publication date 25 August 2005

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1080/08927020500044988

zbMATH Keywords

DF-TBFitting eigenvalue spectraFitting electron densities

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55)

Recommendations

• Interactive physically-based structural modeling of hydrocarbon systems
• Density functional tight binding
• Studying the stability of periodic hydrocarbon molecules in a model of the second approximation
• Self-consistent finite-difference electronic structure calculations
• On the stability of periodic hydrocarbon molecules
• scientific article; zbMATH DE number 811898
• Locality of interatomic interactions in self-consistent tight binding models

Cites work

• Convergence Acceleration Scheme for Self-consistent Orthogonal-basis-set Electronic Structure Methods
• scientific article; zbMATH DE number 584569 (Why is no real title available?)

Describes a project that uses

Uses Software

• Mathematica

This page was built for publication: Self-consistent tight binding model adapted for hydrocarbon systems

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5312762)