A DFT-based Molecular Transport Implementation in ADF/BAND
arXiv:1403.3860 · doi:10.1021/jp3044225
Abstract
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results for several example systems. As a proof of concept, we first discuss transport calculations on 1D chains of Li and Al atoms. We then present a detailed study of BDT and archetypal molecular wires from the OPE-family, sandwiched between 3D Au contacts, comparing well with results from the literature. Our implementation further allows us to make a comparison of 3D contacts with and without periodic boundary conditions, the latter being particularly useful for modeling the needle-shaped contacts used in break-junction experiments.
References in corpus (11)
- Dependence of Single Molecule Junction Conductance on Molecular Conformation
- Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
- Charge Transport in Single Au|Alkanedithiol|Au Junctions: Coordination Geometries and Conformational Degrees of Freedom
- Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
- Amine-Linked Single Molecule Circuits: Systematic Trends Across Molecular Families
- Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport
- Electronic excitations of a single molecule contacted in a three-terminal configuration
- The Role of the Exchange-Correlation Potential in ab initio Electron Transport Calculations
- Cumulene Molecular Wire Conductance from First Principles
- Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory
- DFT-based many-body analysis of electron transport through molecules