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

Keyphrases

• DFT Method 100%
• Constrained DFT 100%
• Metal-molecule Interfaces 100%
• Image Charge 100%
• Exchange Functional 66%
• Charge-transfer Energies 66%
• Correlation Function 66%
• Metal Surface 33%
• Charge Confinement 33%
• Kohn-Sham 33%
• Metal-organic Interfaces 33%
• Electrostatic Model 33%
• Classical Electrostatics 33%
• Computational Scheme 33%
• Weak Coupling Limit 33%
• Constrained Density Functional Theory 33%
• Charge Neutrality 33%
• Quasiparticle Spectrum 33%
• Local Exchange 33%

Engineering

• Functionals 100%
• Spatial Distribution 50%
• Image Plane 50%
• Systematic Approach 50%
• Induced Charge 50%
• Couplings 50%
• Substrate Distance 50%
• Computational Cost 50%
• Electrostatics 50%

Material Science

• Metal Surface 100%
• Density 100%