Unique capabilities of Amsterdam Density Functional for modeling excited states: spin-orbit coupling TDDFT (phosphorescent rates OLEDs) spin-flip DFT powerful TDDFT code exploiting symmetry

1. Quality Software.
Quantum Science.
Excitations with TDDFT
• Spin-orbit coupling (phosphorescent lifetimes)
• XAS: core excitations, SO-TDDFT, Slater-TS
• Excited state optimizations
• State-selective excitations
• Spin-flip TDDFT
• Franck-Condon factors
• Resonance Raman scattering
• Life-time effects
• Model xc: SAOP, GRAC, LB94
• Slater orbitals: correct behavior
• TDCDFT: Vignale-Kohn functional
• Periodic TDDFT: dielectric function, EELS
Advanced environment effects
• Exciton couplings (TDA-cFDE)
• Polarized environment (DRF, VSCRF, FDE)
• Statistical averaging (3D-RISM)
• SERS, plasmon interactions (DIM/QM)
www.scm.com
General
• Expert staff and support
• Latest developments
• Integrated GUI: prepare, run, analyze
• Accurate relativistic effects
• Strong in spectroscopy and analysis

2. Excited State Modeling
Research Highlights
Download free demo license: www.scm.com/trial
Fast X-ray absorption spectra: NEXAFS with Slater-TS
R. De Francesco, M. Stener, and G. Fronzoni, Theoretical
Study of Near-Edge X-ray Absorption Fine Structure Spectra
of Metal Phthalocyanines at C and N K-Edges
J. Phys. Chem. A, 116 2285-22894 (2012)
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)
Excited-state potential energy surfaces for adsorbates from
state-selective excitations and FDE-TDDFT
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)
Understanding OLEDs with spin-orbit coupling TDDFT
A. R. G. Smith, M. J. Riley, P. L. Burn, I. R. Gentle, S.-C. Lo, and
B. J. Powell Effects of Fluorination on Ir(III) Complex
Phosphorescence: MCD and Relativistic TDDFT
Inorg. Chem., 51, 2821-2831 (2012)
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Characterization of an Atom-Precise Bimetallic Nanocluster
S. R. Biltek, S. Mandal, A. Sen, A. C. Reber, A. F. Pedicini, S. V.
Khanna, Synthesis and Structural Characterization of an
Atom-Precise Bimetallic Nanocluster, Ag4Ni2(DMSA)4
J. Am. Chem. Soc. 135, 26-29 (2013)
Exciton couplings with coupled frozen-density embedding
C. König, N. Schlüter, J. Neugebauer, Direct determination of
exciton couplings from subsystem time-dependent density-
functional theory within the Tamm–Dancoff approximation
J. Chem. Phys. 138, 034104 (2013)