Assessing the available Density Functional Tight-binding (DFTB) Parameter Set to describe the Electronic Structure of Copper Nanostructures by means of First Principles Density Functional Theory (DFT) calculations

Title

Assessing the available Density Functional Tight-binding (DFTB) Parameter Set to describe the Electronic Structure of Copper Nanostructures by means of First Principles Density Functional Theory (DFT) calculations

Subject

Chemistry

Creator

Paul Whalley

Date

2021

Files

Citation

Paul Whalley, “Assessing the available Density Functional Tight-binding (DFTB) Parameter Set to describe the Electronic Structure of Copper Nanostructures by means of First Principles Density Functional Theory (DFT) calculations,” URSS SHOWCASE, accessed July 13, 2024, https://urss.warwick.ac.uk/items/show/101.