Building bridges: matching density functional theory with experiment

Abstract

We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the scanning tunnelling microscope (STM) and surface problems, tracking the author's personal interest, though the general principles are widely applicable.

arXiv comment22 pages, 7 figures, accepted in Contemporary Physics

References in corpus (27)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Van der Waals Density Functional for General Geometries
• Perspective on density functional theory
• Ab initio Random Structure Searching
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• Superconductivity in Cu_xTiSe_2
• van der Waals forces in density functional theory: The vdW-DF method
• O(N) methods in electronic structure calculations
• DFT: A Theory Full of Holes?
• Exponential decay properties of Wannier functions and related quantities
• A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation
• Calculations on millions of atoms with DFT: Linear scaling shows its potential
• Stress relief as the driving force for self-assembled Bi nanolines
• Self-assembled nanowires on semiconductor surfaces
• Doping nature of native defects in 1T-TiSe2
• One-dimensional Continuum Electronic Structure with the Density Matrix Renormalization Group and Its Implications For Density Functional Theory
• The transfer of energy between electrons and ions in solids
• Stripe and short range order in the charge density wave of 1T-Cu${}_x$TiSe${}_2$
• Impact of Electron-Hole Correlations on the 1T-TiSe2 Electronic Structure
• STM microscopy of the CDW in 1T-TiSe2 in the presence of single atom defects
• Structure of Bi nanolines: using tight-binding to search parameter space
• One dimensional Si-in-Si(001) template for single-atom wire growth
• Endotaxial Si nanolines in Si(001):H
• Electronic coupling between Bi nanolines and the Si(001) substrate: An experimental and theoretical study
• Sub-atomic electronic feature from dynamic motion of Si dimer defects in bismuth nanolines on Si(001)