Modeling transition metal complexes and heavy elements

ADF offers unique features for the accurate and efficient modeling of molecules containing heavy elements and transition metals (organometallics), for which a relativistic approach is necessary. ADF is especially well-suited to study spectroscopic properties of such compounds.

Key features and benefits:

ZORA Hamiltonian: scalar-relativistic or spin-orbit coupling
All-electron basis sets for all elements: no pseudopotentials / effective core potential
Slater-type orbitals with correct asymptotic behavior (nucleus and long-range)
Latest SCF convergence algorithms (LISTi, ADIIS, ARH) for difficult cases
Spin-orbit couplilng TDDFT: phosphorescence lifetimes and zero-field splitting

Recent research highlights modeling heavy elements with ADF:

	Relativistic effects up the voltage in batteries Key concepts: periodic DFT with BAND, relativistic effects (scalar and spin-orbit coupling) with ZORA R. Ahuja, A. Blomqvist, P. Larsson, P. Pyykkö, and P. Zaleski-Ejgierd, Relativity and the Lead-Acid Battery. Physical Review Letters 106, 018301 (2011).
	Understanding OLED phosphorescence with SOC-TDDFT Key concepts: spin-orbit coupling TDDFT, magnetic circular dichroism A. R. G. Smith, M. J. Riley, P. L. Burn, I. R. Gentle, S.-C. Lo, and B. J. Powell Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory Inorg. Chem., 51, 2821-2831 (2012).
	Pt σ-donation induces strong relativistic effects on ²⁹Si NMR Key concepts: spin-orbit coupling NMR, bonding analysis, NBO L. A. Truflandier, E. Brendler, J. Wagler, J. Autschbach, ²⁹Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction Alkyl Complexes Angew. Chem. Int. Ed. 50, 255 (2011)

Links

More example publications: N3 dye for Dye-Sensitized Solar Cells (DSSCs) modeled, NMR of a Lead - Platinum superatom, The 32 electron rule, A 120 atom Ag cluster, A dodecavalent Mo complex.
ADF User Documentation: relativistic effects
ADF-GUI: model Hamiltonians

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