# Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

@article{Souza2013ConstrainedDFTMF, title={Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces}, author={A. M. C. Souza and Ivan Rungger and Chaitanya Das Pemmaraju and Udo Schwingenschloegl and Stefano Sanvito}, journal={Physical Review B}, year={2013}, volume={88}, pages={165112} }

We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, appliedheretobenzeneonLi(100),allowsustoevaluatecharge-transferenergies,aswellasthespatialdistribution of the image charge induced on the metal surface. We systematically study the energies for charge transfer from the molecule to the substrate as function of the molecule-substrate…

## 45 Citations

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

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This paper develops and applies an efficient theoretical method, based on density functional theory (DFT), that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces and shows that the method correctly captures level alignment trends across chemical systems.

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The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in…

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The variation of E°' with the structure of the Ag20-pyridine system is only weakly correlated with changes in either the ground-state interaction energy or the charge-transfer excited-state energies at zero applied potential, which shows the importance of calculations that include an applied potential in determining the variation of formal potential with geometry.

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We apply a recently developed Wannier–Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal…

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It is demonstrated that energy level renormalization due to the image charge effect is crucial to the prediction of the current onset in the current-voltage, I-V, curves as a function of electrode separation.

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- ChemistryJournal of chemical theory and computation
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Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies, such as time-dependent density functional theory (TDDFT), are computationally…

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A fully self-consistent scissor operator is implemented to correct the highest occupied molecular orbital-lowest unoccupied molecular orbital gap in transport calculations for single molecule junctions.

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A method that combines density functional theory, quantum transport theory, numerical renormalization group (NRG) calculations and renormalized super-perturbation theory (rSPT) to compute both equilibrium and non-equilibrium properties of strongly correlated nanoscale systems at low temperatures effectively from first principles is developed.