Modeling nanomaterials with the ADF suite
Amsterdam Density Functional theory is strong in modeling nanostructures.
Overview of capabilities and recent applications of the ADF modeling suite to nanomaterials.
Integrated GUI to model at DFT, DFTB, and ReaxFF level.
Published on: Mar 3, 2016
Transcripts - Modeling nanomaterials with the ADF suite
Excitations with TDDFT
• Exciton coupling nanoparticle-adsorbate
- TDDFT-atomistic electrodynamics
- Coupled Frozen-Density Embedding
• State-selective excitations
• Core excitations
• Spin-orbit coupling
• Slater orbitals: correct behavior
• Model xc potentials
• Transfer integrals (fragment approach)
• Non-equilibrium Green’s functions
• Charge-localized states with FDE(m)
Integrated GUI and tools
• Easy switching periodic – molecular DFT
• Prepare, run, and analyze cross-platform
• Quickly set up multi-layer calculations
• Expert staff and support
• Latest developments
• Accurate relativistic effects
• Strong in spectroscopy and analysis
DIM/QM for molecules adsorbed on large nano-particles:
plasmon-exciton hybridization, surface-enhanced Raman
S. M. Morton and L. Jensen, A discrete interaction
model/quantum mechanical method to describe the
interaction of metal nanoparticles and molecular absorption
J. Chem. Phys. 135, 134103 (2011)
Charge localization from diabatic states with FDE(m) to
calculate electronic coupling in hole transfers in B-DNA (GT+)
M. Pavanello and J. Neugebauer, Modelling charge transfer
reactions with the frozen density embedding formalism.
J. Chem. Phys. 135, 234103 (2011)
All-electric single-molecule motor with non-self-consistent
Green's functions in ADF
J. S. Seldenthuis, F. Prins, J. M. Thijssen, and H. S. J. van der
Zant, An All-Electric Single-Molecule Motor.
ACS Nano, 4, 6681-6686 (2010)
A. Kovyrshin and J. Neugebauer, Potential-energy surfaces of
local excited states from subsystem- and selective Kohn–
Sham-TDDFT. Chem. Phys. 391, 147-156 (2011)
State-selective excitations with subsystem TDDFT (FDEc):
exciton coupling on excited state potential energy surfaces
J. M. Azpiroz, X. Lopez, J. M. Ugalde, and I. Infante,
Modeling Surface Passivation of ZnS Quantum Dots.
J. Phys. Chem. C 116, 2740 (2011)
Passivated ZnS Quantum Dots with QM/MM: structural and
Sulphur-passivation affects magnetism of gold clusters:
spin polarization pushed to outer Au atoms by thiolate
A .Ayuela, P. Crespo, M. A. Garcia, A. Hernando, and P. M.
Echenique, sp magnetism in clusters of gold thiolates.
New. J. Phys. 14, 013064 (2012)
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